(2,4-dimethyl-1,3-thiazol-5-yl)methyl N-[1-[1-benzothiophen-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C30H30N4O3S3 — CID 143852774

IUPAC(2,4-dimethyl-1,3-thiazol-5-yl)methyl N-[1-[1-benzothiophen-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCc1nc(CN(Cc2ccc3sccc3c2)C(=O)C(Cc2ccccc2)NC(=O)OCc2sc(C)nc2C)cs1
InChIInChI=1S/C30H30N4O3S3/c1-19-28(40-21(3)31-19)17-37-30(36)33-26(14-22-7-5-4-6-8-22)29(35)34(16-25-18-39-20(2)32-25)15-23-9-10-27-24(13-23)11-12-38-27/h4-13,18,26H,14-17H2,1-3H3,(H,33,36)
InChIKeyGXUMXFBLLIUVTR-UHFFFAOYSA-N
MW590.80 g/mol
LogP6.81
Rot. Bonds10

About (2,4-dimethyl-1,3-thiazol-5-yl)methyl N-[1-[1-benzothiophen-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

(2,4-dimethyl-1,3-thiazol-5-yl)methyl N-[1-[1-benzothiophen-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 143852774) has the molecular formula C30H30N4O3S3 and a molecular weight of 590.80 g/mol. Its IUPAC name is (2,4-dimethyl-1,3-thiazol-5-yl)methyl N-[1-[1-benzothiophen-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Name(2,4-dimethyl-1,3-thiazol-5-yl)methyl N-[1-[1-benzothiophen-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID143852774
Molecular FormulaC30H30N4O3S3
Molecular Weight590.80 g/mol
Exact Mass590.15
IUPAC Name(2,4-dimethyl-1,3-thiazol-5-yl)methyl N-[1-[1-benzothiophen-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCc1nc(CN(Cc2ccc3sccc3c2)C(=O)C(Cc2ccccc2)NC(=O)OCc2sc(C)nc2C)cs1
InChIInChI=1S/C30H30N4O3S3/c1-19-28(40-21(3)31-19)17-37-30(36)33-26(14-22-7-5-4-6-8-22)29(35)34(16-25-18-39-20(2)32-25)15-23-9-10-27-24(13-23)11-12-38-27/h4-13,18,26H,14-17H2,1-3H3,(H,33,36)
InChIKeyGXUMXFBLLIUVTR-UHFFFAOYSA-N
XLogP6.81
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.80
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2,4-dimethyl-1,3-thiazol-5-yl)methyl N-[1-[1-benzothiophen-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl acetate;tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 123765058
(2-methyl-1,3-thiazol-4-yl)methyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 57071898
benzyl N-[4-methylsulfonyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate
CID 55790769
benzyl N-[(2S)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 1035829
2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-methylphenyl)methyl]amino]acetic acid
CID 20693281
(3S)-3-(2-methyl-1,3-thiazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104863011
N-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 31549169
N-[1-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 24682463
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 6920101
benzyl N-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 44724372
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)methyl N-[1-[1-benzothiophen-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)methyl N-[1-[1-benzothiophen-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 143852774) is (2,4-dimethyl-1,3-thiazol-5-yl)methyl N-[1-[1-benzothiophen-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for (2,4-dimethyl-1,3-thiazol-5-yl)methyl N-[1-[1-benzothiophen-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for (2,4-dimethyl-1,3-thiazol-5-yl)methyl N-[1-[1-benzothiophen-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is Cc1nc(CN(Cc2ccc3sccc3c2)C(=O)C(Cc2ccccc2)NC(=O)OCc2sc(C)nc2C)cs1.
What is the InChIKey of (2,4-dimethyl-1,3-thiazol-5-yl)methyl N-[1-[1-benzothiophen-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is GXUMXFBLLIUVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3S3/c1-19-28(40-21(3)31-19)17-37-30(36)33-26(14-22-7-5-4-6-8-22)29(35)34(16-25-18-39-20(2)32-25)15-23-9-10-27-24(13-23)11-12-38-27/h4-13,18,26H,14-17H2,1-3H3,(H,33,36).
What are the key properties of (2,4-dimethyl-1,3-thiazol-5-yl)methyl N-[1-[1-benzothiophen-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
(2,4-dimethyl-1,3-thiazol-5-yl)methyl N-[1-[1-benzothiophen-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 590.80 g/mol, XLogP of 6.81, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1,3-thiazol-5-yl)methyl N-[1-[1-benzothiophen-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 143852774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).