N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide

C40H49FN8O4S — CID 167664495

IUPACN-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C40H49FN8O4S/c1-4-49-33(16-17-43-49)38(51)45-37(29-12-10-26(2)11-13-29)34(50)23-31-15-14-30(22-32(31)41)27(3)36(44-39(52)35-24-42-46-54-35)40(53)48-20-18-47(19-21-48)25-28-8-6-5-7-9-28/h5-9,14-17,22,24,26-27,29,36-37H,4,10-13,18-21,23,25H2,1-3H3,(H,44,52)(H,45,51)/t26?,27-,29?,36+,37-/m0/s1
InChIKeyGTQWYZMZFQYDDO-QRPANJFBSA-N
MW756.95 g/mol
LogP4.88
Rot. Bonds14

About N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide

N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide (PubChem CID 167664495) has the molecular formula C40H49FN8O4S and a molecular weight of 756.95 g/mol. Its IUPAC name is N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide
PubChem CID167664495
Molecular FormulaC40H49FN8O4S
Molecular Weight756.95 g/mol
Exact Mass756.36
IUPAC NameN-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C40H49FN8O4S/c1-4-49-33(16-17-43-49)38(51)45-37(29-12-10-26(2)11-13-29)34(50)23-31-15-14-30(22-32(31)41)27(3)36(44-39(52)35-24-42-46-54-35)40(53)48-20-18-47(19-21-48)25-28-8-6-5-7-9-28/h5-9,14-17,22,24,26-27,29,36-37H,4,10-13,18-21,23,25H2,1-3H3,(H,44,52)(H,45,51)/t26?,27-,29?,36+,37-/m0/s1
InChIKeyGTQWYZMZFQYDDO-QRPANJFBSA-N
XLogP4.88
TPSA142.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500756.95
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Navepdekinra
CID 154618426
3-(4-fluorophenyl)-1-methyl-N-{[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]methyl}-1H-pyrazole-5-carboxamide
CID 71796782
1-[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]ethanone
CID 67976286
N-[(2S,3S)-3-cyclohexyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 154618082
N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
CID 154618124
2-ethyl-N-[(2S,3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide
CID 154618143
2-ethyl-N-[(2S,3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxobutan-2-yl]pyrazole-3-carboxamide
CID 154618187
N-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 154618199
N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyltriazole-4-carboxamide
CID 154618215
2-ethyl-N-[(2S,3R)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide
CID 154618226
N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 154618236
N-[(1S)-2-[4-[(2S,3R)-4-(4-benzylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 154618246

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide?
The IUPAC name of N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide (CID 167664495) is N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide.
What is the SMILES notation for N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide?
The canonical SMILES for N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide is CCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1F)C1CCC(C)CC1.
What is the InChIKey of N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide?
The InChIKey is GTQWYZMZFQYDDO-QRPANJFBSA-N. The full InChI is InChI=1S/C40H49FN8O4S/c1-4-49-33(16-17-43-49)38(51)45-37(29-12-10-26(2)11-13-29)34(50)23-31-15-14-30(22-32(31)41)27(3)36(44-39(52)35-24-42-46-54-35)40(53)48-20-18-47(19-21-48)25-28-8-6-5-7-9-28/h5-9,14-17,22,24,26-27,29,36-37H,4,10-13,18-21,23,25H2,1-3H3,(H,44,52)(H,45,51)/t26?,27-,29?,36+,37-/m0/s1.
What are the key properties of N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide?
N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide has a molecular weight of 756.95 g/mol, XLogP of 4.88, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-(4-benzylpiperazin-1-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide is sourced from PubChem (CID 167664495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).