N-[5-[[4-(4-acetylpiperazine-1-carbonyl)-3-methoxyphenyl]methoxy]-1,3-thiazol-2-yl]-4-(3,4,4-trimethylpentyl)benzamide

C33H42N4O5S — CID 157430499

IUPACN-[5-[[4-(4-acetylpiperazine-1-carbonyl)-3-methoxyphenyl]methoxy]-1,3-thiazol-2-yl]-4-(3,4,4-trimethylpentyl)benzamide
SMILESCOc1cc(COc2cnc(NC(=O)c3ccc(CCC(C)C(C)(C)C)cc3)s2)ccc1C(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C33H42N4O5S/c1-22(33(3,4)5)7-8-24-9-12-26(13-10-24)30(39)35-32-34-20-29(43-32)42-21-25-11-14-27(28(19-25)41-6)31(40)37-17-15-36(16-18-37)23(2)38/h9-14,19-20,22H,7-8,15-18,21H2,1-6H3,(H,34,35,39)
InChIKeyVRKCCDNWFPHDHM-UHFFFAOYSA-N
MW606.79 g/mol
LogP5.90
Rot. Bonds10

About N-[5-[[4-(4-acetylpiperazine-1-carbonyl)-3-methoxyphenyl]methoxy]-1,3-thiazol-2-yl]-4-(3,4,4-trimethylpentyl)benzamide

N-[5-[[4-(4-acetylpiperazine-1-carbonyl)-3-methoxyphenyl]methoxy]-1,3-thiazol-2-yl]-4-(3,4,4-trimethylpentyl)benzamide (PubChem CID 157430499) has the molecular formula C33H42N4O5S and a molecular weight of 606.79 g/mol. Its IUPAC name is N-[5-[[4-(4-acetylpiperazine-1-carbonyl)-3-methoxyphenyl]methoxy]-1,3-thiazol-2-yl]-4-(3,4,4-trimethylpentyl)benzamide.

Molecular Properties

Compound NameN-[5-[[4-(4-acetylpiperazine-1-carbonyl)-3-methoxyphenyl]methoxy]-1,3-thiazol-2-yl]-4-(3,4,4-trimethylpentyl)benzamide
PubChem CID157430499
Molecular FormulaC33H42N4O5S
Molecular Weight606.79 g/mol
Exact Mass606.29
IUPAC NameN-[5-[[4-(4-acetylpiperazine-1-carbonyl)-3-methoxyphenyl]methoxy]-1,3-thiazol-2-yl]-4-(3,4,4-trimethylpentyl)benzamide
SMILESCOc1cc(COc2cnc(NC(=O)c3ccc(CCC(C)C(C)(C)C)cc3)s2)ccc1C(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C33H42N4O5S/c1-22(33(3,4)5)7-8-24-9-12-26(13-10-24)30(39)35-32-34-20-29(43-32)42-21-25-11-14-27(28(19-25)41-6)31(40)37-17-15-36(16-18-37)23(2)38/h9-14,19-20,22H,7-8,15-18,21H2,1-6H3,(H,34,35,39)
InChIKeyVRKCCDNWFPHDHM-UHFFFAOYSA-N
XLogP5.90
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.79
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]benzamide
CID 76961553
N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[(3-methylbutan-2-ylamino)methyl]benzamide
CID 118657394
N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 168849856
N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-[3-(4-butylpiperazin-1-yl)propyl]piperazin-1-yl]benzamide
CID 168849862
N-[5-[[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide
CID 20635426
N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]methyl]benzamide
CID 20635395
1-[4-(4-bromo-2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 78988680
4-(dimethylamino)-N-[5-[4-methoxy-3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide
CID 10165758
N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[4-(4-prop-1-ynylcyclohexyl)piperazin-1-yl]benzamide
CID 170037051
N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1-hydroxycyclopropane-1-carboxamide
CID 20635516
N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide
CID 134517721
1-[4-[2-[(3,4-dimethoxyphenyl)methylamino]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254635

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(4-acetylpiperazine-1-carbonyl)-3-methoxyphenyl]methoxy]-1,3-thiazol-2-yl]-4-(3,4,4-trimethylpentyl)benzamide?
The IUPAC name of N-[5-[[4-(4-acetylpiperazine-1-carbonyl)-3-methoxyphenyl]methoxy]-1,3-thiazol-2-yl]-4-(3,4,4-trimethylpentyl)benzamide (CID 157430499) is N-[5-[[4-(4-acetylpiperazine-1-carbonyl)-3-methoxyphenyl]methoxy]-1,3-thiazol-2-yl]-4-(3,4,4-trimethylpentyl)benzamide.
What is the SMILES notation for N-[5-[[4-(4-acetylpiperazine-1-carbonyl)-3-methoxyphenyl]methoxy]-1,3-thiazol-2-yl]-4-(3,4,4-trimethylpentyl)benzamide?
The canonical SMILES for N-[5-[[4-(4-acetylpiperazine-1-carbonyl)-3-methoxyphenyl]methoxy]-1,3-thiazol-2-yl]-4-(3,4,4-trimethylpentyl)benzamide is COc1cc(COc2cnc(NC(=O)c3ccc(CCC(C)C(C)(C)C)cc3)s2)ccc1C(=O)N1CCN(C(C)=O)CC1.
What is the InChIKey of N-[5-[[4-(4-acetylpiperazine-1-carbonyl)-3-methoxyphenyl]methoxy]-1,3-thiazol-2-yl]-4-(3,4,4-trimethylpentyl)benzamide?
The InChIKey is VRKCCDNWFPHDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O5S/c1-22(33(3,4)5)7-8-24-9-12-26(13-10-24)30(39)35-32-34-20-29(43-32)42-21-25-11-14-27(28(19-25)41-6)31(40)37-17-15-36(16-18-37)23(2)38/h9-14,19-20,22H,7-8,15-18,21H2,1-6H3,(H,34,35,39).
What are the key properties of N-[5-[[4-(4-acetylpiperazine-1-carbonyl)-3-methoxyphenyl]methoxy]-1,3-thiazol-2-yl]-4-(3,4,4-trimethylpentyl)benzamide?
N-[5-[[4-(4-acetylpiperazine-1-carbonyl)-3-methoxyphenyl]methoxy]-1,3-thiazol-2-yl]-4-(3,4,4-trimethylpentyl)benzamide has a molecular weight of 606.79 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(4-acetylpiperazine-1-carbonyl)-3-methoxyphenyl]methoxy]-1,3-thiazol-2-yl]-4-(3,4,4-trimethylpentyl)benzamide is sourced from PubChem (CID 157430499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).