N-[4,5-dimethyl-3-[[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]-3-methoxybenzamide

C29H29N3O3S — CID 97413846

IUPACN-[4,5-dimethyl-3-[[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)/N=c2\sc(C)c(C)n2Cc2ccc(C(=O)N[C@@H](C)c3ccccc3)cc2)c1
InChIInChI=1S/C29H29N3O3S/c1-19(23-9-6-5-7-10-23)30-27(33)24-15-13-22(14-16-24)18-32-20(2)21(3)36-29(32)31-28(34)25-11-8-12-26(17-25)35-4/h5-17,19H,18H2,1-4H3,(H,30,33)/b31-29-/t19-/m0/s1
InChIKeyBXSFDWRJFXTCKT-WFZKVATBSA-N
MW499.64 g/mol
LogP5.46
Rot. Bonds7

About N-[4,5-dimethyl-3-[[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]-3-methoxybenzamide

N-[4,5-dimethyl-3-[[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]-3-methoxybenzamide (PubChem CID 97413846) has the molecular formula C29H29N3O3S and a molecular weight of 499.64 g/mol. Its IUPAC name is N-[4,5-dimethyl-3-[[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[4,5-dimethyl-3-[[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]-3-methoxybenzamide
PubChem CID97413846
Molecular FormulaC29H29N3O3S
Molecular Weight499.64 g/mol
Exact Mass499.19
IUPAC NameN-[4,5-dimethyl-3-[[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)/N=c2\sc(C)c(C)n2Cc2ccc(C(=O)N[C@@H](C)c3ccccc3)cc2)c1
InChIInChI=1S/C29H29N3O3S/c1-19(23-9-6-5-7-10-23)30-27(33)24-15-13-22(14-16-24)18-32-20(2)21(3)36-29(32)31-28(34)25-11-8-12-26(17-25)35-4/h5-17,19H,18H2,1-4H3,(H,30,33)/b31-29-/t19-/m0/s1
InChIKeyBXSFDWRJFXTCKT-WFZKVATBSA-N
XLogP5.46
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]-3-methoxybenzamide
CID 90488296
N-[2-(dimethylamino)ethyl]-5-[[2-(3-methoxybenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]furan-2-carboxamide
CID 51067211
4-[(3-methoxyphenyl)methyl]-2-methyl-N-[(1R)-1-phenylethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 93324417
5-[[4-methyl-2-(3-methylbenzoyl)imino-1,3-thiazol-3-yl]methyl]-N-(1-phenylethyl)furan-2-carboxamide
CID 71958249
4-methyl-N-[3-[[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide
CID 93306639
3-methoxy-N-[1-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 17010126
3-methoxy-N-[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]benzamide
CID 122195499
2-bromo-4-[(3-methoxyphenyl)methyl]-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 42848786
3-[[2-(4-methoxyphenyl)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 43877752
4-(phenoxymethyl)-N-(1-phenylethyl)benzamide
CID 112759831
4-[(4-methoxyphenyl)methyl]-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46156383
6-[(3-methoxyphenyl)methyl]-N-[(1S)-1-phenylethyl]thieno[2,3-b]pyrrole-5-carboxamide
CID 93116816

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dimethyl-3-[[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]-3-methoxybenzamide?
The IUPAC name of N-[4,5-dimethyl-3-[[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]-3-methoxybenzamide (CID 97413846) is N-[4,5-dimethyl-3-[[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]-3-methoxybenzamide.
What is the SMILES notation for N-[4,5-dimethyl-3-[[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]-3-methoxybenzamide?
The canonical SMILES for N-[4,5-dimethyl-3-[[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]-3-methoxybenzamide is COc1cccc(C(=O)/N=c2\sc(C)c(C)n2Cc2ccc(C(=O)N[C@@H](C)c3ccccc3)cc2)c1.
What is the InChIKey of N-[4,5-dimethyl-3-[[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]-3-methoxybenzamide?
The InChIKey is BXSFDWRJFXTCKT-WFZKVATBSA-N. The full InChI is InChI=1S/C29H29N3O3S/c1-19(23-9-6-5-7-10-23)30-27(33)24-15-13-22(14-16-24)18-32-20(2)21(3)36-29(32)31-28(34)25-11-8-12-26(17-25)35-4/h5-17,19H,18H2,1-4H3,(H,30,33)/b31-29-/t19-/m0/s1.
What are the key properties of N-[4,5-dimethyl-3-[[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]-3-methoxybenzamide?
N-[4,5-dimethyl-3-[[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]-3-methoxybenzamide has a molecular weight of 499.64 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dimethyl-3-[[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]-3-methoxybenzamide is sourced from PubChem (CID 97413846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).