4-(1,3-benzothiazol-2-yl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide

C20H25N5OS — CID 55534714

IUPAC4-(1,3-benzothiazol-2-yl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide
SMILESO=C(CCCc1nc2ccccc2s1)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C20H25N5OS/c26-19(10-6-11-20-22-15-7-3-4-8-16(15)27-20)21-13-12-18-24-23-17-9-2-1-5-14-25(17)18/h3-4,7-8H,1-2,5-6,9-14H2,(H,21,26)
InChIKeyNHGPAXJZIVTVMZ-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.30
Rot. Bonds7

About 4-(1,3-benzothiazol-2-yl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide

4-(1,3-benzothiazol-2-yl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide (PubChem CID 55534714) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide
PubChem CID55534714
Molecular FormulaC20H25N5OS
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide
SMILESO=C(CCCc1nc2ccccc2s1)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C20H25N5OS/c26-19(10-6-11-20-22-15-7-3-4-8-16(15)27-20)21-13-12-18-24-23-17-9-2-1-5-14-25(17)18/h3-4,7-8H,1-2,5-6,9-14H2,(H,21,26)
InChIKeyNHGPAXJZIVTVMZ-UHFFFAOYSA-N
XLogP3.30
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(1,3-benzothiazol-2-yl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide with MolForge

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Related Compounds

N-[2-[7-[3-(1,3-benzothiazol-2-yl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide
CID 26332921
4-(1,3-benzothiazol-2-yl)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]butanamide
CID 55601271
4-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide
CID 51155972
4-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide
CID 47044256
2-chloro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307423
3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid
CID 119177074
4-(4-chlorophenyl)-4-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide
CID 55536096
2-(4-bromophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 51304500
2-(4-methylphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 47017167
4-(1,3-benzothiazol-2-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]butanamide
CID 71878399
4-(1,3-benzothiazol-2-yl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]butanamide
CID 51951906
N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-pyridin-2-ylpropanamide
CID 60600060

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide (CID 55534714) is 4-(1,3-benzothiazol-2-yl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide is O=C(CCCc1nc2ccccc2s1)NCCc1nnc2n1CCCCC2.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide?
The InChIKey is NHGPAXJZIVTVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS/c26-19(10-6-11-20-22-15-7-3-4-8-16(15)27-20)21-13-12-18-24-23-17-9-2-1-5-14-25(17)18/h3-4,7-8H,1-2,5-6,9-14H2,(H,21,26).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide?
4-(1,3-benzothiazol-2-yl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide has a molecular weight of 383.52 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide is sourced from PubChem (CID 55534714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).