N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]-3-[(dimethylamino)methyl]benzamide

C30H32N6O3S2 — CID 134517701

IUPACN-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]-3-[(dimethylamino)methyl]benzamide
SMILESC=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4cccc(CN(C)C)c4)s3)c(C)cc2C)C[C@H]1C#N
InChIInChI=1S/C30H32N6O3S2/c1-6-26(37)36-11-10-35(18-23(36)15-31)29(39)24-14-25(20(3)12-19(24)2)40-27-16-32-30(41-27)33-28(38)22-9-7-8-21(13-22)17-34(4)5/h6-9,12-14,16,23H,1,10-11,17-18H2,2-5H3,(H,32,33,38)/t23-/m1/s1
InChIKeyBZFYUACVFWMJMG-HSZRJFAPSA-N
MW588.76 g/mol
LogP4.59
Rot. Bonds8

About N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]-3-[(dimethylamino)methyl]benzamide

N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]-3-[(dimethylamino)methyl]benzamide (PubChem CID 134517701) has the molecular formula C30H32N6O3S2 and a molecular weight of 588.76 g/mol. Its IUPAC name is N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]-3-[(dimethylamino)methyl]benzamide.

Molecular Properties

Compound NameN-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]-3-[(dimethylamino)methyl]benzamide
PubChem CID134517701
Molecular FormulaC30H32N6O3S2
Molecular Weight588.76 g/mol
Exact Mass588.20
IUPAC NameN-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]-3-[(dimethylamino)methyl]benzamide
SMILESC=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4cccc(CN(C)C)c4)s3)c(C)cc2C)C[C@H]1C#N
InChIInChI=1S/C30H32N6O3S2/c1-6-26(37)36-11-10-35(18-23(36)15-31)29(39)24-14-25(20(3)12-19(24)2)40-27-16-32-30(41-27)33-28(38)22-9-7-8-21(13-22)17-34(4)5/h6-9,12-14,16,23H,1,10-11,17-18H2,2-5H3,(H,32,33,38)/t23-/m1/s1
InChIKeyBZFYUACVFWMJMG-HSZRJFAPSA-N
XLogP4.59
TPSA109.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.76
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]-3-[(dimethylamino)methyl]benzamide?
The IUPAC name of N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]-3-[(dimethylamino)methyl]benzamide (CID 134517701) is N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]-3-[(dimethylamino)methyl]benzamide.
What is the SMILES notation for N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]-3-[(dimethylamino)methyl]benzamide?
The canonical SMILES for N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]-3-[(dimethylamino)methyl]benzamide is C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4cccc(CN(C)C)c4)s3)c(C)cc2C)C[C@H]1C#N.
What is the InChIKey of N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]-3-[(dimethylamino)methyl]benzamide?
The InChIKey is BZFYUACVFWMJMG-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H32N6O3S2/c1-6-26(37)36-11-10-35(18-23(36)15-31)29(39)24-14-25(20(3)12-19(24)2)40-27-16-32-30(41-27)33-28(38)22-9-7-8-21(13-22)17-34(4)5/h6-9,12-14,16,23H,1,10-11,17-18H2,2-5H3,(H,32,33,38)/t23-/m1/s1.
What are the key properties of N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]-3-[(dimethylamino)methyl]benzamide?
N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]-3-[(dimethylamino)methyl]benzamide has a molecular weight of 588.76 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]-3-[(dimethylamino)methyl]benzamide is sourced from PubChem (CID 134517701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).