N-[(1S)-1-cyclohexyl-2-[2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]propanamide

C25H31N3O4S — CID 167380255

IUPACN-[(1S)-1-cyclohexyl-2-[2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]propanamide
SMILESCCC(=O)N[C@H](C(=O)N1CCCC1c1nc(C(=O)c2cccc(O)c2)cs1)C1CCCCC1
InChIInChI=1S/C25H31N3O4S/c1-2-21(30)27-22(16-8-4-3-5-9-16)25(32)28-13-7-12-20(28)24-26-19(15-33-24)23(31)17-10-6-11-18(29)14-17/h6,10-11,14-16,20,22,29H,2-5,7-9,12-13H2,1H3,(H,27,30)/t20?,22-/m0/s1
InChIKeyXLRQOJYVZCUYMG-IAXKEJLGSA-N
MW469.61 g/mol
LogP4.22
Rot. Bonds7

About N-[(1S)-1-cyclohexyl-2-[2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]propanamide

N-[(1S)-1-cyclohexyl-2-[2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]propanamide (PubChem CID 167380255) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]propanamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexyl-2-[2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]propanamide
PubChem CID167380255
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC NameN-[(1S)-1-cyclohexyl-2-[2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]propanamide
SMILESCCC(=O)N[C@H](C(=O)N1CCCC1c1nc(C(=O)c2cccc(O)c2)cs1)C1CCCCC1
InChIInChI=1S/C25H31N3O4S/c1-2-21(30)27-22(16-8-4-3-5-9-16)25(32)28-13-7-12-20(28)24-26-19(15-33-24)23(31)17-10-6-11-18(29)14-17/h6,10-11,14-16,20,22,29H,2-5,7-9,12-13H2,1H3,(H,27,30)/t20?,22-/m0/s1
InChIKeyXLRQOJYVZCUYMG-IAXKEJLGSA-N
XLogP4.22
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]propanamide?
The IUPAC name of N-[(1S)-1-cyclohexyl-2-[2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]propanamide (CID 167380255) is N-[(1S)-1-cyclohexyl-2-[2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]propanamide.
What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]propanamide?
The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]propanamide is CCC(=O)N[C@H](C(=O)N1CCCC1c1nc(C(=O)c2cccc(O)c2)cs1)C1CCCCC1.
What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]propanamide?
The InChIKey is XLRQOJYVZCUYMG-IAXKEJLGSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-2-21(30)27-22(16-8-4-3-5-9-16)25(32)28-13-7-12-20(28)24-26-19(15-33-24)23(31)17-10-6-11-18(29)14-17/h6,10-11,14-16,20,22,29H,2-5,7-9,12-13H2,1H3,(H,27,30)/t20?,22-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexyl-2-[2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]propanamide?
N-[(1S)-1-cyclohexyl-2-[2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]propanamide has a molecular weight of 469.61 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexyl-2-[2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]propanamide is sourced from PubChem (CID 167380255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).