4-(1,3-benzothiazol-2-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]butanamide

C17H19N5OS — CID 71878399

IUPAC4-(1,3-benzothiazol-2-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]butanamide
SMILESO=C(CCCc1nc2ccccc2s1)NCc1nncn1C1CC1
InChIInChI=1S/C17H19N5OS/c23-16(18-10-15-21-19-11-22(15)12-8-9-12)6-3-7-17-20-13-4-1-2-5-14(13)24-17/h1-2,4-5,11-12H,3,6-10H2,(H,18,23)
InChIKeyYIMFGVOTLQDMFJ-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.86
Rot. Bonds7

About 4-(1,3-benzothiazol-2-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]butanamide

4-(1,3-benzothiazol-2-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]butanamide (PubChem CID 71878399) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]butanamide
PubChem CID71878399
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]butanamide
SMILESO=C(CCCc1nc2ccccc2s1)NCc1nncn1C1CC1
InChIInChI=1S/C17H19N5OS/c23-16(18-10-15-21-19-11-22(15)12-8-9-12)6-3-7-17-20-13-4-1-2-5-14(13)24-17/h1-2,4-5,11-12H,3,6-10H2,(H,18,23)
InChIKeyYIMFGVOTLQDMFJ-UHFFFAOYSA-N
XLogP2.86
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,3-benzothiazol-2-yl)-N-benzylbutanamide
CID 2598266
4-(1,3-benzothiazol-2-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]butanamide
CID 56551795
4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]butanamide
CID 3936263
N-(2-amino-2-oxoethyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 9296966
3-[[4-(1,3-benzothiazol-2-yl)butanoylamino]methyl]benzamide
CID 32636652
4-(1,3-benzothiazol-2-yl)-N-[(2R)-2-morpholin-4-ylpropyl]butanamide
CID 37248589
4-(1,3-benzothiazol-2-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]butanamide
CID 27887204
4-(1,3-benzothiazol-2-yl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]butanamide
CID 51951906
(2S)-3-[4-(1,3-benzothiazol-2-yl)butanoylamino]-2-phenylpropanoic acid
CID 97234535
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
4-(1,3-benzothiazol-2-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide
CID 41419274
4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-3-phenylpropyl]butanamide
CID 51150499

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]butanamide (CID 71878399) is 4-(1,3-benzothiazol-2-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]butanamide is O=C(CCCc1nc2ccccc2s1)NCc1nncn1C1CC1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]butanamide?
The InChIKey is YIMFGVOTLQDMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS/c23-16(18-10-15-21-19-11-22(15)12-8-9-12)6-3-7-17-20-13-4-1-2-5-14(13)24-17/h1-2,4-5,11-12H,3,6-10H2,(H,18,23).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]butanamide?
4-(1,3-benzothiazol-2-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]butanamide has a molecular weight of 341.44 g/mol, XLogP of 2.86, 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-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]butanamide is sourced from PubChem (CID 71878399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).