N-[(2S,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-formyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-yl]thiadiazole-5-carboxamide

C35H48FN9O5S — CID 156707724

IUPACN-[(2S,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-formyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-yl]thiadiazole-5-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@](C=O)(CN2CCN(CCO)CC2)NC(=O)c2cnns2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C35H48FN9O5S/c1-4-45-29(11-12-38-45)32(48)40-31(25-7-5-23(2)6-8-25)34(50)39-28-10-9-26(19-27(28)36)24(3)35(22-47,41-33(49)30-20-37-42-51-30)21-44-15-13-43(14-16-44)17-18-46/h9-12,19-20,22-25,31,46H,4-8,13-18,21H2,1-3H3,(H,39,50)(H,40,48)(H,41,49)/t23?,24-,25?,31-,35-/m0/s1
InChIKeyXZRBDWZNGXGJDD-UGICFDMZSA-N
MW725.89 g/mol
LogP2.54
Rot. Bonds15

About N-[(2S,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-formyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-yl]thiadiazole-5-carboxamide

N-[(2S,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-formyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-yl]thiadiazole-5-carboxamide (PubChem CID 156707724) has the molecular formula C35H48FN9O5S and a molecular weight of 725.89 g/mol. Its IUPAC name is N-[(2S,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-formyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-yl]thiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-formyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-yl]thiadiazole-5-carboxamide
PubChem CID156707724
Molecular FormulaC35H48FN9O5S
Molecular Weight725.89 g/mol
Exact Mass725.35
IUPAC NameN-[(2S,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-formyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-yl]thiadiazole-5-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@](C=O)(CN2CCN(CCO)CC2)NC(=O)c2cnns2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C35H48FN9O5S/c1-4-45-29(11-12-38-45)32(48)40-31(25-7-5-23(2)6-8-25)34(50)39-28-10-9-26(19-27(28)36)24(3)35(22-47,41-33(49)30-20-37-42-51-30)21-44-15-13-43(14-16-44)17-18-46/h9-12,19-20,22-25,31,46H,4-8,13-18,21H2,1-3H3,(H,39,50)(H,40,48)(H,41,49)/t23?,24-,25?,31-,35-/m0/s1
InChIKeyXZRBDWZNGXGJDD-UGICFDMZSA-N
XLogP2.54
TPSA174.68 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.89
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-formyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-yl]thiadiazole-5-carboxamide?
The IUPAC name of N-[(2S,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-formyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-yl]thiadiazole-5-carboxamide (CID 156707724) is N-[(2S,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-formyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-yl]thiadiazole-5-carboxamide.
What is the SMILES notation for N-[(2S,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-formyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-yl]thiadiazole-5-carboxamide?
The canonical SMILES for N-[(2S,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-formyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-yl]thiadiazole-5-carboxamide is CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@](C=O)(CN2CCN(CCO)CC2)NC(=O)c2cnns2)cc1F)C1CCC(C)CC1.
What is the InChIKey of N-[(2S,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-formyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-yl]thiadiazole-5-carboxamide?
The InChIKey is XZRBDWZNGXGJDD-UGICFDMZSA-N. The full InChI is InChI=1S/C35H48FN9O5S/c1-4-45-29(11-12-38-45)32(48)40-31(25-7-5-23(2)6-8-25)34(50)39-28-10-9-26(19-27(28)36)24(3)35(22-47,41-33(49)30-20-37-42-51-30)21-44-15-13-43(14-16-44)17-18-46/h9-12,19-20,22-25,31,46H,4-8,13-18,21H2,1-3H3,(H,39,50)(H,40,48)(H,41,49)/t23?,24-,25?,31-,35-/m0/s1.
What are the key properties of N-[(2S,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-formyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-yl]thiadiazole-5-carboxamide?
N-[(2S,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-formyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-yl]thiadiazole-5-carboxamide has a molecular weight of 725.89 g/mol, XLogP of 2.54, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-formyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-yl]thiadiazole-5-carboxamide is sourced from PubChem (CID 156707724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).