N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[(3-methylbutan-2-ylamino)methyl]benzamide

C30H37N5O4S2 — CID 118657394

IUPACN-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[(3-methylbutan-2-ylamino)methyl]benzamide
SMILESCOc1ccc(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C30H37N5O4S2/c1-19(2)20(3)31-17-22-6-8-23(9-7-22)28(37)33-30-32-18-27(41-30)40-24-10-11-26(39-5)25(16-24)29(38)35-14-12-34(13-15-35)21(4)36/h6-11,16,18-20,31H,12-15,17H2,1-5H3,(H,32,33,37)
InChIKeyWDMKLJMBMVJYRY-UHFFFAOYSA-N
MW595.79 g/mol
LogP4.99
Rot. Bonds10

About N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[(3-methylbutan-2-ylamino)methyl]benzamide

N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[(3-methylbutan-2-ylamino)methyl]benzamide (PubChem CID 118657394) has the molecular formula C30H37N5O4S2 and a molecular weight of 595.79 g/mol. Its IUPAC name is N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[(3-methylbutan-2-ylamino)methyl]benzamide.

Molecular Properties

Compound NameN-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[(3-methylbutan-2-ylamino)methyl]benzamide
PubChem CID118657394
Molecular FormulaC30H37N5O4S2
Molecular Weight595.79 g/mol
Exact Mass595.23
IUPAC NameN-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[(3-methylbutan-2-ylamino)methyl]benzamide
SMILESCOc1ccc(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C30H37N5O4S2/c1-19(2)20(3)31-17-22-6-8-23(9-7-22)28(37)33-30-32-18-27(41-30)40-24-10-11-26(39-5)25(16-24)29(38)35-14-12-34(13-15-35)21(4)36/h6-11,16,18-20,31H,12-15,17H2,1-5H3,(H,32,33,37)
InChIKeyWDMKLJMBMVJYRY-UHFFFAOYSA-N
XLogP4.99
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.79
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
4-(dimethylamino)-N-[5-[4-methoxy-3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide
CID 10165758
methyl 2-[1-[5-[[2-[[4-(dimethylamino)benzoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxybenzoyl]piperidin-4-yl]acetate
CID 20635350
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-[[3-(4-acetylpiperidine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(3-methylbutan-2-ylamino)methyl]benzamide
CID 142149289
N-[5-[4-(4-acetylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide
CID 20635500
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
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-[[4-(4-acetylpiperazine-1-carbonyl)-3-methoxyphenyl]methoxy]-1,3-thiazol-2-yl]-4-(3,4,4-trimethylpentyl)benzamide
CID 157430499
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-[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-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 168849854

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[(3-methylbutan-2-ylamino)methyl]benzamide?
The IUPAC name of N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[(3-methylbutan-2-ylamino)methyl]benzamide (CID 118657394) is N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[(3-methylbutan-2-ylamino)methyl]benzamide.
What is the SMILES notation for N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[(3-methylbutan-2-ylamino)methyl]benzamide?
The canonical SMILES for N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[(3-methylbutan-2-ylamino)methyl]benzamide is COc1ccc(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1.
What is the InChIKey of N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[(3-methylbutan-2-ylamino)methyl]benzamide?
The InChIKey is WDMKLJMBMVJYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4S2/c1-19(2)20(3)31-17-22-6-8-23(9-7-22)28(37)33-30-32-18-27(41-30)40-24-10-11-26(39-5)25(16-24)29(38)35-14-12-34(13-15-35)21(4)36/h6-11,16,18-20,31H,12-15,17H2,1-5H3,(H,32,33,37).
What are the key properties of N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[(3-methylbutan-2-ylamino)methyl]benzamide?
N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[(3-methylbutan-2-ylamino)methyl]benzamide has a molecular weight of 595.79 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(4-acetylpiperazine-1-carbonyl)-4-methoxyphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[(3-methylbutan-2-ylamino)methyl]benzamide is sourced from PubChem (CID 118657394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).