(2S)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide

C23H26N4O2S — CID 9053379

IUPAC(2S)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)[C@H](C)N(C)CC(=O)NC4CC4)cc3)sc2c1
InChIInChI=1S/C23H26N4O2S/c1-14-4-11-19-20(12-14)30-23(26-19)16-5-7-18(8-6-16)25-22(29)15(2)27(3)13-21(28)24-17-9-10-17/h4-8,11-12,15,17H,9-10,13H2,1-3H3,(H,24,28)(H,25,29)/t15-/m0/s1
InChIKeyPXWZKKCNPPUBIK-HNNXBMFYSA-N
MW422.55 g/mol
LogP3.81
Rot. Bonds7

About (2S)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide

(2S)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide (PubChem CID 9053379) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is (2S)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
PubChem CID9053379
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name(2S)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)[C@H](C)N(C)CC(=O)NC4CC4)cc3)sc2c1
InChIInChI=1S/C23H26N4O2S/c1-14-4-11-19-20(12-14)30-23(26-19)16-5-7-18(8-6-16)25-22(29)15(2)27(3)13-21(28)24-17-9-10-17/h4-8,11-12,15,17H,9-10,13H2,1-3H3,(H,24,28)(H,25,29)/t15-/m0/s1
InChIKeyPXWZKKCNPPUBIK-HNNXBMFYSA-N
XLogP3.81
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide 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

2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
(2S)-N-(4-bromophenyl)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]propanamide
CID 9053206
(2R)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-N-(4-fluorophenyl)propanamide
CID 9053403
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
2-acetamido-3-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]butanamide
CID 42885729
N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanamide
CID 86918815
(2R)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)-2-phenylacetamide
CID 9053195
1-(cyclopentylmethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 108902644
2-(4-bromo-3-methylpyrazol-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
CID 19533316
N,N-dimethyl-1-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 24561247
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-methylpiperidin-1-yl)-2-oxoacetamide
CID 108504654
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]propanamide
CID 9053316

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide?
The IUPAC name of (2S)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide (CID 9053379) is (2S)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide?
The canonical SMILES for (2S)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide is Cc1ccc2nc(-c3ccc(NC(=O)[C@H](C)N(C)CC(=O)NC4CC4)cc3)sc2c1.
What is the InChIKey of (2S)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide?
The InChIKey is PXWZKKCNPPUBIK-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-14-4-11-19-20(12-14)30-23(26-19)16-5-7-18(8-6-16)25-22(29)15(2)27(3)13-21(28)24-17-9-10-17/h4-8,11-12,15,17H,9-10,13H2,1-3H3,(H,24,28)(H,25,29)/t15-/m0/s1.
What are the key properties of (2S)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide?
(2S)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide has a molecular weight of 422.55 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide is sourced from PubChem (CID 9053379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).