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

C32H41FN8O5S — CID 155024659

IUPACN-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCOCC2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C32H41FN8O5S/c1-4-41-25(11-12-35-41)29(42)38-28(21-7-5-19(2)6-8-21)31(44)36-24-10-9-22(17-23(24)33)20(3)27(32(45)40-13-15-46-16-14-40)37-30(43)26-18-34-39-47-26/h9-12,17-21,27-28H,4-8,13-16H2,1-3H3,(H,36,44)(H,37,43)(H,38,42)/t19?,20-,21?,27+,28-/m0/s1
InChIKeyFFPQPMMHWLVSTN-IVROMRBZSA-N
MW668.80 g/mol
LogP3.22
Rot. Bonds11

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

N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide (PubChem CID 155024659) has the molecular formula C32H41FN8O5S and a molecular weight of 668.80 g/mol. Its IUPAC name is N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide
PubChem CID155024659
Molecular FormulaC32H41FN8O5S
Molecular Weight668.80 g/mol
Exact Mass668.29
IUPAC NameN-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCOCC2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C32H41FN8O5S/c1-4-41-25(11-12-35-41)29(42)38-28(21-7-5-19(2)6-8-21)31(44)36-24-10-9-22(17-23(24)33)20(3)27(32(45)40-13-15-46-16-14-40)37-30(43)26-18-34-39-47-26/h9-12,17-21,27-28H,4-8,13-16H2,1-3H3,(H,36,44)(H,37,43)(H,38,42)/t19?,20-,21?,27+,28-/m0/s1
InChIKeyFFPQPMMHWLVSTN-IVROMRBZSA-N
XLogP3.22
TPSA160.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.80
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide?
The IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide (CID 155024659) is N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide.
What is the SMILES notation for N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide?
The canonical SMILES for N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide is CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCOCC2)cc1F)C1CCC(C)CC1.
What is the InChIKey of N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide?
The InChIKey is FFPQPMMHWLVSTN-IVROMRBZSA-N. The full InChI is InChI=1S/C32H41FN8O5S/c1-4-41-25(11-12-35-41)29(42)38-28(21-7-5-19(2)6-8-21)31(44)36-24-10-9-22(17-23(24)33)20(3)27(32(45)40-13-15-46-16-14-40)37-30(43)26-18-34-39-47-26/h9-12,17-21,27-28H,4-8,13-16H2,1-3H3,(H,36,44)(H,37,43)(H,38,42)/t19?,20-,21?,27+,28-/m0/s1.
What are the key properties of N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide?
N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide has a molecular weight of 668.80 g/mol, XLogP of 3.22, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]thiadiazole-5-carboxamide is sourced from PubChem (CID 155024659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).