(2R)-2-acetamido-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-3-methylbutanamide

C18H20N4O2S — CID 31510372

IUPAC(2R)-2-acetamido-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-3-methylbutanamide
SMILESCC(=O)N[C@@H](C(=O)Nc1nc(-c2c[nH]c3ccccc23)cs1)C(C)C
InChIInChI=1S/C18H20N4O2S/c1-10(2)16(20-11(3)23)17(24)22-18-21-15(9-25-18)13-8-19-14-7-5-4-6-12(13)14/h4-10,16,19H,1-3H3,(H,20,23)(H,21,22,24)/t16-/m1/s1
InChIKeyDBDURUBJDUUBQX-MRXNPFEDSA-N
MW356.45 g/mol
LogP3.39
Rot. Bonds5

About (2R)-2-acetamido-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-3-methylbutanamide

(2R)-2-acetamido-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-3-methylbutanamide (PubChem CID 31510372) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is (2R)-2-acetamido-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-acetamido-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-3-methylbutanamide
PubChem CID31510372
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name(2R)-2-acetamido-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-3-methylbutanamide
SMILESCC(=O)N[C@@H](C(=O)Nc1nc(-c2c[nH]c3ccccc23)cs1)C(C)C
InChIInChI=1S/C18H20N4O2S/c1-10(2)16(20-11(3)23)17(24)22-18-21-15(9-25-18)13-8-19-14-7-5-4-6-12(13)14/h4-10,16,19H,1-3H3,(H,20,23)(H,21,22,24)/t16-/m1/s1
InChIKeyDBDURUBJDUUBQX-MRXNPFEDSA-N
XLogP3.39
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]cyclobutanecarboxamide
CID 8839544
N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-2-(2-methoxyphenyl)acetamide
CID 8839526
2-(4-fluorophenyl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]acetamide
CID 51535850
N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 2566619
2-acetamido-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)propanamide
CID 71904435
N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
CID 57421983
4-(2,5-dimethylthiophen-3-yl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-4-oxobutanamide
CID 55467708
3-[(dimethylamino)methyl]-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]benzamide
CID 167861370
2-acetamido-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(1H-indol-3-yl)propanamide
CID 78828074
cis-(1R,2S)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-2-nitrocyclopropane-1-carboxamide
CID 94134950
N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-3-methoxy-4-methylbenzamide
CID 55413859
N-hexyl-4-(1H-indol-3-yl)-1,3-thiazol-2-amine
CID 45034189

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-3-methylbutanamide?
The IUPAC name of (2R)-2-acetamido-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-3-methylbutanamide (CID 31510372) is (2R)-2-acetamido-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-3-methylbutanamide.
What is the SMILES notation for (2R)-2-acetamido-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-3-methylbutanamide?
The canonical SMILES for (2R)-2-acetamido-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-3-methylbutanamide is CC(=O)N[C@@H](C(=O)Nc1nc(-c2c[nH]c3ccccc23)cs1)C(C)C.
What is the InChIKey of (2R)-2-acetamido-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-3-methylbutanamide?
The InChIKey is DBDURUBJDUUBQX-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-10(2)16(20-11(3)23)17(24)22-18-21-15(9-25-18)13-8-19-14-7-5-4-6-12(13)14/h4-10,16,19H,1-3H3,(H,20,23)(H,21,22,24)/t16-/m1/s1.
What are the key properties of (2R)-2-acetamido-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-3-methylbutanamide?
(2R)-2-acetamido-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-3-methylbutanamide has a molecular weight of 356.45 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-3-methylbutanamide is sourced from PubChem (CID 31510372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).