N-[(1S)-3-[5-[4-(1,3-benzothiazol-2-yl)phenyl]triazol-1-yl]cyclopentyl]propanamide

C23H23N5OS — CID 129042001

IUPACN-[(1S)-3-[5-[4-(1,3-benzothiazol-2-yl)phenyl]triazol-1-yl]cyclopentyl]propanamide
SMILESCCC(=O)N[C@H]1CCC(n2nncc2-c2ccc(-c3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C23H23N5OS/c1-2-22(29)25-17-11-12-18(13-17)28-20(14-24-27-28)15-7-9-16(10-8-15)23-26-19-5-3-4-6-21(19)30-23/h3-10,14,17-18H,2,11-13H2,1H3,(H,25,29)/t17-,18?/m0/s1
InChIKeyKIFOXLXLPHFQSL-ZENAZSQFSA-N
MW417.54 g/mol
LogP4.84
Rot. Bonds5

About N-[(1S)-3-[5-[4-(1,3-benzothiazol-2-yl)phenyl]triazol-1-yl]cyclopentyl]propanamide

N-[(1S)-3-[5-[4-(1,3-benzothiazol-2-yl)phenyl]triazol-1-yl]cyclopentyl]propanamide (PubChem CID 129042001) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is N-[(1S)-3-[5-[4-(1,3-benzothiazol-2-yl)phenyl]triazol-1-yl]cyclopentyl]propanamide.

Molecular Properties

Compound NameN-[(1S)-3-[5-[4-(1,3-benzothiazol-2-yl)phenyl]triazol-1-yl]cyclopentyl]propanamide
PubChem CID129042001
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC NameN-[(1S)-3-[5-[4-(1,3-benzothiazol-2-yl)phenyl]triazol-1-yl]cyclopentyl]propanamide
SMILESCCC(=O)N[C@H]1CCC(n2nncc2-c2ccc(-c3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C23H23N5OS/c1-2-22(29)25-17-11-12-18(13-17)28-20(14-24-27-28)15-7-9-16(10-8-15)23-26-19-5-3-4-6-21(19)30-23/h3-10,14,17-18H,2,11-13H2,1H3,(H,25,29)/t17-,18?/m0/s1
InChIKeyKIFOXLXLPHFQSL-ZENAZSQFSA-N
XLogP4.84
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[5-(4-bromophenyl)triazol-1-yl]cyclopentyl]propanamide
CID 123522985
4-(1,3-benzothiazol-2-yl)-N-methyl-N-[3-(propanoylamino)cyclopentyl]benzamide
CID 123313242
N-[[(3S)-3-[5-(4-quinolin-3-ylphenyl)triazol-1-yl]cyclopentyl]methyl]propanamide
CID 144782252
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
CID 885171
cis-(1R,3S)-3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120677438
2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932
1-[4-(1,3-benzothiazol-2-yl)phenyl]ethanone
CID 11821106
cis-(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677630
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate
CID 7743934
4-(1,3-benzothiazol-2-yl)-N-ethylaniline
CID 83380375
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-cyclopropylacetamide
CID 34042322
2-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 71901166

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[5-[4-(1,3-benzothiazol-2-yl)phenyl]triazol-1-yl]cyclopentyl]propanamide?
The IUPAC name of N-[(1S)-3-[5-[4-(1,3-benzothiazol-2-yl)phenyl]triazol-1-yl]cyclopentyl]propanamide (CID 129042001) is N-[(1S)-3-[5-[4-(1,3-benzothiazol-2-yl)phenyl]triazol-1-yl]cyclopentyl]propanamide.
What is the SMILES notation for N-[(1S)-3-[5-[4-(1,3-benzothiazol-2-yl)phenyl]triazol-1-yl]cyclopentyl]propanamide?
The canonical SMILES for N-[(1S)-3-[5-[4-(1,3-benzothiazol-2-yl)phenyl]triazol-1-yl]cyclopentyl]propanamide is CCC(=O)N[C@H]1CCC(n2nncc2-c2ccc(-c3nc4ccccc4s3)cc2)C1.
What is the InChIKey of N-[(1S)-3-[5-[4-(1,3-benzothiazol-2-yl)phenyl]triazol-1-yl]cyclopentyl]propanamide?
The InChIKey is KIFOXLXLPHFQSL-ZENAZSQFSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-2-22(29)25-17-11-12-18(13-17)28-20(14-24-27-28)15-7-9-16(10-8-15)23-26-19-5-3-4-6-21(19)30-23/h3-10,14,17-18H,2,11-13H2,1H3,(H,25,29)/t17-,18?/m0/s1.
What are the key properties of N-[(1S)-3-[5-[4-(1,3-benzothiazol-2-yl)phenyl]triazol-1-yl]cyclopentyl]propanamide?
N-[(1S)-3-[5-[4-(1,3-benzothiazol-2-yl)phenyl]triazol-1-yl]cyclopentyl]propanamide has a molecular weight of 417.54 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[5-[4-(1,3-benzothiazol-2-yl)phenyl]triazol-1-yl]cyclopentyl]propanamide is sourced from PubChem (CID 129042001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).