3-[(dimethylamino)methyl]-N-[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide

C30H35N5O4S2 — CID 134517591

IUPAC3-[(dimethylamino)methyl]-N-[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide
SMILESC=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4cccc(CN(C)C)c4)s3)c(C)cc2OC)C[C@H]1C
InChIInChI=1S/C30H35N5O4S2/c1-7-26(36)35-12-11-34(17-20(35)3)29(38)23-15-25(19(2)13-24(23)39-6)40-27-16-31-30(41-27)32-28(37)22-10-8-9-21(14-22)18-33(4)5/h7-10,13-16,20H,1,11-12,17-18H2,2-6H3,(H,31,32,37)/t20-/m1/s1
InChIKeySGSHTWFWXWRCJJ-HXUWFJFHSA-N
MW593.78 g/mol
LogP4.78
Rot. Bonds9

About 3-[(dimethylamino)methyl]-N-[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide

3-[(dimethylamino)methyl]-N-[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide (PubChem CID 134517591) has the molecular formula C30H35N5O4S2 and a molecular weight of 593.78 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-N-[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-N-[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide
PubChem CID134517591
Molecular FormulaC30H35N5O4S2
Molecular Weight593.78 g/mol
Exact Mass593.21
IUPAC Name3-[(dimethylamino)methyl]-N-[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide
SMILESC=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4cccc(CN(C)C)c4)s3)c(C)cc2OC)C[C@H]1C
InChIInChI=1S/C30H35N5O4S2/c1-7-26(36)35-12-11-34(17-20(35)3)29(38)23-15-25(19(2)13-24(23)39-6)40-27-16-31-30(41-27)32-28(37)22-10-8-9-21(14-22)18-33(4)5/h7-10,13-16,20H,1,11-12,17-18H2,2-6H3,(H,31,32,37)/t20-/m1/s1
InChIKeySGSHTWFWXWRCJJ-HXUWFJFHSA-N
XLogP4.78
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.78
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(dimethylamino)methyl]-N-[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide with MolForge

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Related Compounds

Bms-509744
CID 11467730
Soquelitinib
CID 134517711
1-(4-(5-(2-(4,6-Dimethylpyridin-2-ylamino)thiazol-5-ylthio)-2-methoxy-4-methylbenzoyl)piperazin-1-yl)ethanone
CID 20635236
2-((5-(5-(1-Acetylpiperazine-4-carbonyl)-4-methoxy-2-methylphenylthio)thiazol-2-yl)carbamoyl)cyclopropanecarboxylic acid
CID 20635268
N-(5-(3-(1-acetylpiperazine-4-carbonyl)-4-methoxybenzylthio)thiazol-2-yl)-4-(dimethylamino)benzamide
CID 20635410
N-(5-(3-(1-acetylpiperazine-4-carbonyl)-4-methoxyphenylthio)thiazol-2-yl)-4-(dimethylamino)benzamide
CID 20635412
N-(5-(5-(1-(2-(dimethylamino)acetyl)piperazine-4-carbonyl)-4-methoxy-2-methylphenylthio)thiazol-2-yl)cyclopropanecarboxamide
CID 20635510
N-(5-(5-(1-acetylpiperazine-4-carbonyl)-4-hydroxy-2-methylphenylthio)thiazol-2-yl)-4-(dimethylamino)benzamide
CID 20635514
N-(5-(5-(1-acetylpiperazine-4-carbonyl)-4-methoxy-2-methylphenylthio)thiazol-2-yl)-1H-pyrrole-2-carboxamide
CID 20635515
ITK inhibitor
CID 20635522
N-(5-(5-(1-acetylpiperazine-4-carbonyl)-4-methoxy-2-methylphenylthio)thiazol-2-yl)-4-(dimethylamino)benzamide
CID 20635525
N-(5-(5-(1-acetylpiperazine-4-carbonyl)-4-methoxy-2-methylphenylthio)thiazol-2-yl)-4-((ethylamino)methyl)benzamide
CID 20635526

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-N-[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 3-[(dimethylamino)methyl]-N-[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide (CID 134517591) is 3-[(dimethylamino)methyl]-N-[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 3-[(dimethylamino)methyl]-N-[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 3-[(dimethylamino)methyl]-N-[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide is C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4cccc(CN(C)C)c4)s3)c(C)cc2OC)C[C@H]1C.
What is the InChIKey of 3-[(dimethylamino)methyl]-N-[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide?
The InChIKey is SGSHTWFWXWRCJJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H35N5O4S2/c1-7-26(36)35-12-11-34(17-20(35)3)29(38)23-15-25(19(2)13-24(23)39-6)40-27-16-31-30(41-27)32-28(37)22-10-8-9-21(14-22)18-33(4)5/h7-10,13-16,20H,1,11-12,17-18H2,2-6H3,(H,31,32,37)/t20-/m1/s1.
What are the key properties of 3-[(dimethylamino)methyl]-N-[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide?
3-[(dimethylamino)methyl]-N-[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide has a molecular weight of 593.78 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-N-[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 134517591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).