N-[(1S)-1-cyclohexyl-2-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-2-carboxamide

C22H32N4O3S — CID 53361860

IUPACN-[(1S)-1-cyclohexyl-2-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-2-carboxamide
SMILESO=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCCC1)C1CCCCC1)c1nccs1
InChIInChI=1S/C22H32N4O3S/c27-19(24-16-9-4-5-10-16)17-11-6-13-26(17)22(29)18(15-7-2-1-3-8-15)25-20(28)21-23-12-14-30-21/h12,14-18H,1-11,13H2,(H,24,27)(H,25,28)/t17-,18-/m0/s1
InChIKeySYKYCNBLSNEFTR-ROUUACIJSA-N
MW432.59 g/mol
LogP2.87
Rot. Bonds6

About N-[(1S)-1-cyclohexyl-2-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-2-carboxamide

N-[(1S)-1-cyclohexyl-2-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-2-carboxamide (PubChem CID 53361860) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexyl-2-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-2-carboxamide
PubChem CID53361860
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC NameN-[(1S)-1-cyclohexyl-2-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-2-carboxamide
SMILESO=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCCC1)C1CCCCC1)c1nccs1
InChIInChI=1S/C22H32N4O3S/c27-19(24-16-9-4-5-10-16)17-11-6-13-26(17)22(29)18(15-7-2-1-3-8-15)25-20(28)21-23-12-14-30-21/h12,14-18H,1-11,13H2,(H,24,27)(H,25,28)/t17-,18-/m0/s1
InChIKeySYKYCNBLSNEFTR-ROUUACIJSA-N
XLogP2.87
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexyl-2-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-2-carboxamide (CID 53361860) is N-[(1S)-1-cyclohexyl-2-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-2-carboxamide is O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCCC1)C1CCCCC1)c1nccs1.
What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-2-carboxamide?
The InChIKey is SYKYCNBLSNEFTR-ROUUACIJSA-N. The full InChI is InChI=1S/C22H32N4O3S/c27-19(24-16-9-4-5-10-16)17-11-6-13-26(17)22(29)18(15-7-2-1-3-8-15)25-20(28)21-23-12-14-30-21/h12,14-18H,1-11,13H2,(H,24,27)(H,25,28)/t17-,18-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexyl-2-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-2-carboxamide?
N-[(1S)-1-cyclohexyl-2-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-2-carboxamide has a molecular weight of 432.59 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexyl-2-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 53361860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).