2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperidin-1-ium-3-yl-1,3-thiazol-4-yl)butanamide

C21H25N4O2S+ — CID 71594050

IUPAC2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperidin-1-ium-3-yl-1,3-thiazol-4-yl)butanamide
SMILESNC(=O)C(CC(=O)c1csc(C2CCC[NH2+]C2)n1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C21H24N4O2S/c22-20(27)14(8-15-11-24-17-6-2-1-5-16(15)17)9-19(26)18-12-28-21(25-18)13-4-3-7-23-10-13/h1-2,5-6,11-14,23-24H,3-4,7-10H2,(H2,22,27)/p+1
InChIKeyYGCUUNIGCRTIFV-UHFFFAOYSA-O
MW397.52 g/mol
LogP1.98
Rot. Bonds7

About 2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperidin-1-ium-3-yl-1,3-thiazol-4-yl)butanamide

2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperidin-1-ium-3-yl-1,3-thiazol-4-yl)butanamide (PubChem CID 71594050) has the molecular formula C21H25N4O2S+ and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperidin-1-ium-3-yl-1,3-thiazol-4-yl)butanamide.

Molecular Properties

Compound Name2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperidin-1-ium-3-yl-1,3-thiazol-4-yl)butanamide
PubChem CID71594050
Molecular FormulaC21H25N4O2S+
Molecular Weight397.52 g/mol
Exact Mass397.17
IUPAC Name2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperidin-1-ium-3-yl-1,3-thiazol-4-yl)butanamide
SMILESNC(=O)C(CC(=O)c1csc(C2CCC[NH2+]C2)n1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C21H24N4O2S/c22-20(27)14(8-15-11-24-17-6-2-1-5-16(15)17)9-19(26)18-12-28-21(25-18)13-4-3-7-23-10-13/h1-2,5-6,11-14,23-24H,3-4,7-10H2,(H2,22,27)/p+1
InChIKeyYGCUUNIGCRTIFV-UHFFFAOYSA-O
XLogP1.98
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperidin-1-ium-3-yl-1,3-thiazol-4-yl)butanamide?
The IUPAC name of 2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperidin-1-ium-3-yl-1,3-thiazol-4-yl)butanamide (CID 71594050) is 2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperidin-1-ium-3-yl-1,3-thiazol-4-yl)butanamide.
What is the SMILES notation for 2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperidin-1-ium-3-yl-1,3-thiazol-4-yl)butanamide?
The canonical SMILES for 2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperidin-1-ium-3-yl-1,3-thiazol-4-yl)butanamide is NC(=O)C(CC(=O)c1csc(C2CCC[NH2+]C2)n1)Cc1c[nH]c2ccccc12.
What is the InChIKey of 2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperidin-1-ium-3-yl-1,3-thiazol-4-yl)butanamide?
The InChIKey is YGCUUNIGCRTIFV-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N4O2S/c22-20(27)14(8-15-11-24-17-6-2-1-5-16(15)17)9-19(26)18-12-28-21(25-18)13-4-3-7-23-10-13/h1-2,5-6,11-14,23-24H,3-4,7-10H2,(H2,22,27)/p+1.
What are the key properties of 2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperidin-1-ium-3-yl-1,3-thiazol-4-yl)butanamide?
2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperidin-1-ium-3-yl-1,3-thiazol-4-yl)butanamide has a molecular weight of 397.52 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperidin-1-ium-3-yl-1,3-thiazol-4-yl)butanamide is sourced from PubChem (CID 71594050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).