N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide

C25H29N5O3S — CID 155563610

IUPACN-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESNC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)n[nH]2)s1
InChIInChI=1S/C25H29N5O3S/c26-23(31)18(12-11-16-7-3-1-4-8-16)27-25(33)21-13-14-22(34-21)28-24(32)20-15-19(29-30-20)17-9-5-2-6-10-17/h2,5-6,9-10,13-16,18H,1,3-4,7-8,11-12H2,(H2,26,31)(H,27,33)(H,28,32)(H,29,30)/t18-/m0/s1
InChIKeyDYQXYJCERCWWPL-SFHVURJKSA-N
MW479.61 g/mol
LogP4.33
Rot. Bonds9

About N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide

N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 155563610) 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]-3-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide
PubChem CID155563610
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]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESNC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)n[nH]2)s1
InChIInChI=1S/C25H29N5O3S/c26-23(31)18(12-11-16-7-3-1-4-8-16)27-25(33)21-13-14-22(34-21)28-24(32)20-15-19(29-30-20)17-9-5-2-6-10-17/h2,5-6,9-10,13-16,18H,1,3-4,7-8,11-12H2,(H2,26,31)(H,27,33)(H,28,32)(H,29,30)/t18-/m0/s1
InChIKeyDYQXYJCERCWWPL-SFHVURJKSA-N
XLogP4.33
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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]-3-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide (CID 155563610) is N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide is NC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)n[nH]2)s1.
What is the InChIKey of N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is DYQXYJCERCWWPL-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29N5O3S/c26-23(31)18(12-11-16-7-3-1-4-8-16)27-25(33)21-13-14-22(34-21)28-24(32)20-15-19(29-30-20)17-9-5-2-6-10-17/h2,5-6,9-10,13-16,18H,1,3-4,7-8,11-12H2,(H2,26,31)(H,27,33)(H,28,32)(H,29,30)/t18-/m0/s1.
What are the key properties of N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide?
N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 479.61 g/mol, XLogP of 4.33, 9 rotatable bonds, 4 hydrogen bond donors, and 5 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]-3-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 155563610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).