(2R)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(1,2,4-triazol-1-yl)propanamide

C12H15N5OS — CID 37072032

IUPAC(2R)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@H](C(=O)Nc1nc2c(s1)CCCC2)n1cncn1
InChIInChI=1S/C12H15N5OS/c1-8(17-7-13-6-14-17)11(18)16-12-15-9-4-2-3-5-10(9)19-12/h6-8H,2-5H2,1H3,(H,15,16,18)/t8-/m1/s1
InChIKeyFGXBABIGKLACCY-MRVPVSSYSA-N
MW277.35 g/mol
LogP1.81
Rot. Bonds3

About (2R)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(1,2,4-triazol-1-yl)propanamide

(2R)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 37072032) has the molecular formula C12H15N5OS and a molecular weight of 277.35 g/mol. Its IUPAC name is (2R)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID37072032
Molecular FormulaC12H15N5OS
Molecular Weight277.35 g/mol
Exact Mass277.10
IUPAC Name(2R)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@H](C(=O)Nc1nc2c(s1)CCCC2)n1cncn1
InChIInChI=1S/C12H15N5OS/c1-8(17-7-13-6-14-17)11(18)16-12-15-9-4-2-3-5-10(9)19-12/h6-8H,2-5H2,1H3,(H,15,16,18)/t8-/m1/s1
InChIKeyFGXBABIGKLACCY-MRVPVSSYSA-N
XLogP1.81
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-pyrazol-1-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 86768177
(2S)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide
CID 51592077
3-methyl-2-sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
CID 107025752
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-3-(1,2,4-triazol-1-yl)propanamide
CID 47071312
(2S)-2-amino-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 119290962
N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46403224
N-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 31919619
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 55621447
(2S)-1-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 164636933
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-4-(1,2,4-triazol-1-yl)butanamide
CID 134699390
(2R)-2-amino-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-methylbutanamide
CID 79013354

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of (2R)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(1,2,4-triazol-1-yl)propanamide (CID 37072032) is (2R)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for (2R)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for (2R)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(1,2,4-triazol-1-yl)propanamide is C[C@H](C(=O)Nc1nc2c(s1)CCCC2)n1cncn1.
What is the InChIKey of (2R)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is FGXBABIGKLACCY-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H15N5OS/c1-8(17-7-13-6-14-17)11(18)16-12-15-9-4-2-3-5-10(9)19-12/h6-8H,2-5H2,1H3,(H,15,16,18)/t8-/m1/s1.
What are the key properties of (2R)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(1,2,4-triazol-1-yl)propanamide?
(2R)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 277.35 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 37072032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).