(2S)-2-acetamido-N-[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide

C19H22N4O2S2 — CID 46969745

IUPAC(2S)-2-acetamido-N-[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NC(C)=O)C(=O)Nc1nc(-c2c(C)[nH]c3ccccc23)cs1
InChIInChI=1S/C19H22N4O2S2/c1-11-17(13-6-4-5-7-14(13)20-11)16-10-27-19(22-16)23-18(25)15(8-9-26-3)21-12(2)24/h4-7,10,15,20H,8-9H2,1-3H3,(H,21,24)(H,22,23,25)/t15-/m0/s1
InChIKeyNTKIMXHCKNLLPV-HNNXBMFYSA-N
MW402.55 g/mol
LogP3.80
Rot. Bonds7

About (2S)-2-acetamido-N-[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide

(2S)-2-acetamido-N-[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide (PubChem CID 46969745) has the molecular formula C19H22N4O2S2 and a molecular weight of 402.55 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
PubChem CID46969745
Molecular FormulaC19H22N4O2S2
Molecular Weight402.55 g/mol
Exact Mass402.12
IUPAC Name(2S)-2-acetamido-N-[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NC(C)=O)C(=O)Nc1nc(-c2c(C)[nH]c3ccccc23)cs1
InChIInChI=1S/C19H22N4O2S2/c1-11-17(13-6-4-5-7-14(13)20-11)16-10-27-19(22-16)23-18(25)15(8-9-26-3)21-12(2)24/h4-7,10,15,20H,8-9H2,1-3H3,(H,21,24)(H,22,23,25)/t15-/m0/s1
InChIKeyNTKIMXHCKNLLPV-HNNXBMFYSA-N
XLogP3.80
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3,3-dimethyl-N-[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]butanamide
CID 75401712
3-acetamido-3-(4-methoxyphenyl)-N-[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]propanamide
CID 42931144
2-[2-(methanesulfonamido)phenyl]-N-[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]acetamide
CID 86935773
2,6-difluoro-N-[(2S)-3-methyl-1-[[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide
CID 24568899
N-[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide
CID 24568913
N-[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 24608215
2-hydroxy-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 175350805
4-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]benzoic acid
CID 139371490
N-[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzamide
CID 26177070
N-[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135987755
2-(carbamoylamino)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
CID 78775310
4-amino-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 139371137

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-acetamido-N-[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide (CID 46969745) is (2S)-2-acetamido-N-[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-acetamido-N-[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide is CSCC[C@H](NC(C)=O)C(=O)Nc1nc(-c2c(C)[nH]c3ccccc23)cs1.
What is the InChIKey of (2S)-2-acetamido-N-[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide?
The InChIKey is NTKIMXHCKNLLPV-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22N4O2S2/c1-11-17(13-6-4-5-7-14(13)20-11)16-10-27-19(22-16)23-18(25)15(8-9-26-3)21-12(2)24/h4-7,10,15,20H,8-9H2,1-3H3,(H,21,24)(H,22,23,25)/t15-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide?
(2S)-2-acetamido-N-[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide has a molecular weight of 402.55 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 46969745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).