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

C31H37N5O4S2 — CID 134517697

IUPAC3-[(dimethylamino)methyl]-N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]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]1CC
InChIInChI=1S/C31H37N5O4S2/c1-7-23-19-35(12-13-36(23)27(37)8-2)30(39)24-16-26(20(3)14-25(24)40-6)41-28-17-32-31(42-28)33-29(38)22-11-9-10-21(15-22)18-34(4)5/h8-11,14-17,23H,2,7,12-13,18-19H2,1,3-6H3,(H,32,33,38)/t23-/m1/s1
InChIKeyUZWLNLRXYFGXEK-HSZRJFAPSA-N
MW607.80 g/mol
LogP5.17
Rot. Bonds10

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

3-[(dimethylamino)methyl]-N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]benzamide (PubChem CID 134517697) has the molecular formula C31H37N5O4S2 and a molecular weight of 607.80 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]benzamide
PubChem CID134517697
Molecular FormulaC31H37N5O4S2
Molecular Weight607.80 g/mol
Exact Mass607.23
IUPAC Name3-[(dimethylamino)methyl]-N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]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]1CC
InChIInChI=1S/C31H37N5O4S2/c1-7-23-19-35(12-13-36(23)27(37)8-2)30(39)24-16-26(20(3)14-25(24)40-6)41-28-17-32-31(42-28)33-29(38)22-11-9-10-21(15-22)18-34(4)5/h8-11,14-17,23H,2,7,12-13,18-19H2,1,3-6H3,(H,32,33,38)/t23-/m1/s1
InChIKeyUZWLNLRXYFGXEK-HSZRJFAPSA-N
XLogP5.17
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.80
LogP ≤ 55.17
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-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]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-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 3-[(dimethylamino)methyl]-N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]benzamide (CID 134517697) is 3-[(dimethylamino)methyl]-N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 3-[(dimethylamino)methyl]-N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 3-[(dimethylamino)methyl]-N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]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]1CC.
What is the InChIKey of 3-[(dimethylamino)methyl]-N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]benzamide?
The InChIKey is UZWLNLRXYFGXEK-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H37N5O4S2/c1-7-23-19-35(12-13-36(23)27(37)8-2)30(39)24-16-26(20(3)14-25(24)40-6)41-28-17-32-31(42-28)33-29(38)22-11-9-10-21(15-22)18-34(4)5/h8-11,14-17,23H,2,7,12-13,18-19H2,1,3-6H3,(H,32,33,38)/t23-/m1/s1.
What are the key properties of 3-[(dimethylamino)methyl]-N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]benzamide?
3-[(dimethylamino)methyl]-N-[5-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]benzamide has a molecular weight of 607.80 g/mol, XLogP of 5.17, 10 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-[5-[(3R)-3-ethyl-4-prop-2-enoylpiperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 134517697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).