N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidine-1-carbonyl]benzamide

C31H38N4O4S — CID 87282213

IUPACN-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidine-1-carbonyl]benzamide
SMILESCCCCc1ccc(OC)c(-c2csc(NC(=O)c3ccc(C(=O)N4CCC(N5CC[C@@H](O)C5)CC4)cc3)n2)c1
InChIInChI=1S/C31H38N4O4S/c1-3-4-5-21-6-11-28(39-2)26(18-21)27-20-40-31(32-27)33-29(37)22-7-9-23(10-8-22)30(38)34-15-12-24(13-16-34)35-17-14-25(36)19-35/h6-11,18,20,24-25,36H,3-5,12-17,19H2,1-2H3,(H,32,33,37)/t25-/m1/s1
InChIKeyGAUGQEPPCVYELB-RUZDIDTESA-N
MW562.74 g/mol
LogP5.08
Rot. Bonds9

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

N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidine-1-carbonyl]benzamide (PubChem CID 87282213) has the molecular formula C31H38N4O4S and a molecular weight of 562.74 g/mol. Its IUPAC name is N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidine-1-carbonyl]benzamide.

Molecular Properties

Compound NameN-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidine-1-carbonyl]benzamide
PubChem CID87282213
Molecular FormulaC31H38N4O4S
Molecular Weight562.74 g/mol
Exact Mass562.26
IUPAC NameN-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidine-1-carbonyl]benzamide
SMILESCCCCc1ccc(OC)c(-c2csc(NC(=O)c3ccc(C(=O)N4CCC(N5CC[C@@H](O)C5)CC4)cc3)n2)c1
InChIInChI=1S/C31H38N4O4S/c1-3-4-5-21-6-11-28(39-2)26(18-21)27-20-40-31(32-27)33-29(37)22-7-9-23(10-8-22)30(38)34-15-12-24(13-16-34)35-17-14-25(36)19-35/h6-11,18,20,24-25,36H,3-5,12-17,19H2,1-2H3,(H,32,33,37)/t25-/m1/s1
InChIKeyGAUGQEPPCVYELB-RUZDIDTESA-N
XLogP5.08
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-(5-butyl-2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-(oxan-4-yl)piperazine-1-carboxamide
CID 23653765
(3S)-3-[[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylic acid
CID 87679769
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
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
methyl 4-[[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
CID 26723703
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 4581402

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidine-1-carbonyl]benzamide?
The IUPAC name of N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidine-1-carbonyl]benzamide (CID 87282213) is N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidine-1-carbonyl]benzamide.
What is the SMILES notation for N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidine-1-carbonyl]benzamide?
The canonical SMILES for N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidine-1-carbonyl]benzamide is CCCCc1ccc(OC)c(-c2csc(NC(=O)c3ccc(C(=O)N4CCC(N5CC[C@@H](O)C5)CC4)cc3)n2)c1.
What is the InChIKey of N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidine-1-carbonyl]benzamide?
The InChIKey is GAUGQEPPCVYELB-RUZDIDTESA-N. The full InChI is InChI=1S/C31H38N4O4S/c1-3-4-5-21-6-11-28(39-2)26(18-21)27-20-40-31(32-27)33-29(37)22-7-9-23(10-8-22)30(38)34-15-12-24(13-16-34)35-17-14-25(36)19-35/h6-11,18,20,24-25,36H,3-5,12-17,19H2,1-2H3,(H,32,33,37)/t25-/m1/s1.
What are the key properties of N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidine-1-carbonyl]benzamide?
N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidine-1-carbonyl]benzamide has a molecular weight of 562.74 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-butyl-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidine-1-carbonyl]benzamide is sourced from PubChem (CID 87282213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).