N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-phenylpyrazole-4-carboxamide

C25H29N5O3S — CID 155562188

IUPACN-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-phenylpyrazole-4-carboxamide
SMILESNC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(NC(=O)c2cnn(-c3ccccc3)c2)s1
InChIInChI=1S/C25H29N5O3S/c26-23(31)20(12-11-17-7-3-1-4-8-17)28-25(33)21-13-14-22(34-21)29-24(32)18-15-27-30(16-18)19-9-5-2-6-10-19/h2,5-6,9-10,13-17,20H,1,3-4,7-8,11-12H2,(H2,26,31)(H,28,33)(H,29,32)/t20-/m0/s1
InChIKeyMVVCTUPBTLEVQL-FQEVSTJZSA-N
MW479.61 g/mol
LogP4.13
Rot. Bonds9

About N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-phenylpyrazole-4-carboxamide

N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-phenylpyrazole-4-carboxamide (PubChem CID 155562188) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-phenylpyrazole-4-carboxamide
PubChem CID155562188
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC NameN-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-phenylpyrazole-4-carboxamide
SMILESNC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(NC(=O)c2cnn(-c3ccccc3)c2)s1
InChIInChI=1S/C25H29N5O3S/c26-23(31)20(12-11-17-7-3-1-4-8-17)28-25(33)21-13-14-22(34-21)29-24(32)18-15-27-30(16-18)19-9-5-2-6-10-19/h2,5-6,9-10,13-17,20H,1,3-4,7-8,11-12H2,(H2,26,31)(H,28,33)(H,29,32)/t20-/m0/s1
InChIKeyMVVCTUPBTLEVQL-FQEVSTJZSA-N
XLogP4.13
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-phenylpyrazole-4-carboxamide (CID 155562188) is N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-phenylpyrazole-4-carboxamide is NC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(NC(=O)c2cnn(-c3ccccc3)c2)s1.
What is the InChIKey of N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is MVVCTUPBTLEVQL-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29N5O3S/c26-23(31)20(12-11-17-7-3-1-4-8-17)28-25(33)21-13-14-22(34-21)29-24(32)18-15-27-30(16-18)19-9-5-2-6-10-19/h2,5-6,9-10,13-17,20H,1,3-4,7-8,11-12H2,(H2,26,31)(H,28,33)(H,29,32)/t20-/m0/s1.
What are the key properties of N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-phenylpyrazole-4-carboxamide?
N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 479.61 g/mol, XLogP of 4.13, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 155562188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).