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

C16H17N5OS — CID 863094

IUPAC3-(benzotriazol-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
SMILESO=C(CCn1nnc2ccccc21)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C16H17N5OS/c22-15(18-16-17-12-6-2-4-8-14(12)23-16)9-10-21-13-7-3-1-5-11(13)19-20-21/h1,3,5,7H,2,4,6,8-10H2,(H,17,18,22)
InChIKeyJBZCGSVWVIRVEY-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.80
Rot. Bonds4

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

3-(benzotriazol-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (PubChem CID 863094) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
PubChem CID863094
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name3-(benzotriazol-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
SMILESO=C(CCn1nnc2ccccc21)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C16H17N5OS/c22-15(18-16-17-12-6-2-4-8-14(12)23-16)9-10-21-13-7-3-1-5-11(13)19-20-21/h1,3,5,7H,2,4,6,8-10H2,(H,17,18,22)
InChIKeyJBZCGSVWVIRVEY-UHFFFAOYSA-N
XLogP2.80
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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3-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
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3-(benzylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
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2-phenylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
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CID 5310254
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(2-hydroxyphenyl)propanamide
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N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-3-(1,2,4-triazol-1-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-(benzotriazol-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (CID 863094) is 3-(benzotriazol-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-(benzotriazol-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-(benzotriazol-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is O=C(CCn1nnc2ccccc21)Nc1nc2c(s1)CCCC2.
What is the InChIKey of 3-(benzotriazol-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is JBZCGSVWVIRVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c22-15(18-16-17-12-6-2-4-8-14(12)23-16)9-10-21-13-7-3-1-5-11(13)19-20-21/h1,3,5,7H,2,4,6,8-10H2,(H,17,18,22).
What are the key properties of 3-(benzotriazol-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
3-(benzotriazol-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 327.41 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 863094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).