4-[4-[(3S)-3-acetyl-2-aminopyrrolidin-1-yl]piperidine-1-carbonyl]-N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide

C33H41N5O4S — CID 142755620

IUPAC4-[4-[(3S)-3-acetyl-2-aminopyrrolidin-1-yl]piperidine-1-carbonyl]-N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
SMILESCCCCc1ccc(OC)c(-c2csc(NC(=O)c3ccc(C(=O)N4CCC(N5CC[C@H](C(C)=O)C5N)CC4)cc3)n2)c1
InChIInChI=1S/C33H41N5O4S/c1-4-5-6-22-7-12-29(42-3)27(19-22)28-20-43-33(35-28)36-31(40)23-8-10-24(11-9-23)32(41)37-16-13-25(14-17-37)38-18-15-26(21(2)39)30(38)34/h7-12,19-20,25-26,30H,4-6,13-18,34H2,1-3H3,(H,35,36,40)/t26-,30?/m1/s1
InChIKeyFRAZTDOFDUECID-FIQOPJFZSA-N
MW603.79 g/mol
LogP5.21
Rot. Bonds10

About 4-[4-[(3S)-3-acetyl-2-aminopyrrolidin-1-yl]piperidine-1-carbonyl]-N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide

4-[4-[(3S)-3-acetyl-2-aminopyrrolidin-1-yl]piperidine-1-carbonyl]-N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 142755620) has the molecular formula C33H41N5O4S and a molecular weight of 603.79 g/mol. Its IUPAC name is 4-[4-[(3S)-3-acetyl-2-aminopyrrolidin-1-yl]piperidine-1-carbonyl]-N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-[4-[(3S)-3-acetyl-2-aminopyrrolidin-1-yl]piperidine-1-carbonyl]-N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
PubChem CID142755620
Molecular FormulaC33H41N5O4S
Molecular Weight603.79 g/mol
Exact Mass603.29
IUPAC Name4-[4-[(3S)-3-acetyl-2-aminopyrrolidin-1-yl]piperidine-1-carbonyl]-N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
SMILESCCCCc1ccc(OC)c(-c2csc(NC(=O)c3ccc(C(=O)N4CCC(N5CC[C@H](C(C)=O)C5N)CC4)cc3)n2)c1
InChIInChI=1S/C33H41N5O4S/c1-4-5-6-22-7-12-29(42-3)27(19-22)28-20-43-33(35-28)36-31(40)23-8-10-24(11-9-23)32(41)37-16-13-25(14-17-37)38-18-15-26(21(2)39)30(38)34/h7-12,19-20,25-26,30H,4-6,13-18,34H2,1-3H3,(H,35,36,40)/t26-,30?/m1/s1
InChIKeyFRAZTDOFDUECID-FIQOPJFZSA-N
XLogP5.21
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.79
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidine-1-carbonyl]benzamide
CID 87282213
N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(3-hydroxypropyl)benzamide
CID 141106168
N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(3-oxopropyl)benzamide
CID 87282880
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-ethylbenzamide
CID 3255300
N-[4-(5-hexyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
CID 59421414
(3S)-3-[[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylic acid
CID 87679769
N-[4-(5-butyl-2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-(oxan-4-yl)piperazine-1-carboxamide
CID 23653765
N-[4-(5-ethyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-[2-[(1-ethylpyrrolidin-2-yl)methylamino]acetyl]benzamide
CID 87891045
4-(diethylaminomethyl)-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 43070034
N-[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]-4-(2-pyrrolidin-1-ylacetyl)-1,4-diazepane-1-carboxamide
CID 59421411
3,4,5-trimethoxy-N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]benzamide
CID 3917091
methyl 4-[[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
CID 26723703

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3S)-3-acetyl-2-aminopyrrolidin-1-yl]piperidine-1-carbonyl]-N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-[4-[(3S)-3-acetyl-2-aminopyrrolidin-1-yl]piperidine-1-carbonyl]-N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide (CID 142755620) is 4-[4-[(3S)-3-acetyl-2-aminopyrrolidin-1-yl]piperidine-1-carbonyl]-N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-[4-[(3S)-3-acetyl-2-aminopyrrolidin-1-yl]piperidine-1-carbonyl]-N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-[4-[(3S)-3-acetyl-2-aminopyrrolidin-1-yl]piperidine-1-carbonyl]-N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide is CCCCc1ccc(OC)c(-c2csc(NC(=O)c3ccc(C(=O)N4CCC(N5CC[C@H](C(C)=O)C5N)CC4)cc3)n2)c1.
What is the InChIKey of 4-[4-[(3S)-3-acetyl-2-aminopyrrolidin-1-yl]piperidine-1-carbonyl]-N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is FRAZTDOFDUECID-FIQOPJFZSA-N. The full InChI is InChI=1S/C33H41N5O4S/c1-4-5-6-22-7-12-29(42-3)27(19-22)28-20-43-33(35-28)36-31(40)23-8-10-24(11-9-23)32(41)37-16-13-25(14-17-37)38-18-15-26(21(2)39)30(38)34/h7-12,19-20,25-26,30H,4-6,13-18,34H2,1-3H3,(H,35,36,40)/t26-,30?/m1/s1.
What are the key properties of 4-[4-[(3S)-3-acetyl-2-aminopyrrolidin-1-yl]piperidine-1-carbonyl]-N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide?
4-[4-[(3S)-3-acetyl-2-aminopyrrolidin-1-yl]piperidine-1-carbonyl]-N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 603.79 g/mol, XLogP of 5.21, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3S)-3-acetyl-2-aminopyrrolidin-1-yl]piperidine-1-carbonyl]-N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 142755620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).