3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]propanamide

C17H21N5O3S — CID 167972838

IUPAC3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]propanamide
SMILESCC(C)c1nncn1CCNC(=O)C(O)C(O)c1nc2ccccc2s1
InChIInChI=1S/C17H21N5O3S/c1-10(2)15-21-19-9-22(15)8-7-18-16(25)13(23)14(24)17-20-11-5-3-4-6-12(11)26-17/h3-6,9-10,13-14,23-24H,7-8H2,1-2H3,(H,18,25)
InChIKeyPKFUSTKHHUWCBR-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.22
Rot. Bonds7

About 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]propanamide

3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]propanamide (PubChem CID 167972838) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]propanamide
PubChem CID167972838
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Name3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]propanamide
SMILESCC(C)c1nncn1CCNC(=O)C(O)C(O)c1nc2ccccc2s1
InChIInChI=1S/C17H21N5O3S/c1-10(2)15-21-19-9-22(15)8-7-18-16(25)13(23)14(24)17-20-11-5-3-4-6-12(11)26-17/h3-6,9-10,13-14,23-24H,7-8H2,1-2H3,(H,18,25)
InChIKeyPKFUSTKHHUWCBR-UHFFFAOYSA-N
XLogP1.22
TPSA113.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-(3,3-diphenylpropyl)-2,3-dihydroxypropanamide
CID 112797370
3-(1,3-benzothiazol-2-yl)-N-benzyl-2,3-dihydroxypropanamide
CID 110879660
3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-(2-thiophen-2-ylethyl)propanamide
CID 76695967
(2S)-2-amino-3,3-dimethyl-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]butanamide
CID 119891087
(2R,3R)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[[(1S,2R)-2-methylcyclohexyl]methyl]propanamide
CID 124845114
3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 110015486
3-(1,3-benzothiazol-2-yl)-N-(1-cyclohexylethyl)-2,3-dihydroxypropanamide
CID 110015940
3-(2-aminophenyl)-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]propanamide
CID 120613296
3-(1,3-benzothiazol-2-yl)-N-ethyl-2,3-dihydroxy-N-(2-methylpropyl)propanamide
CID 110014043
3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-(2-propylcyclopropyl)propanamide
CID 110016057
tert-butyl N-[3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropyl]carbamate
CID 170832283
(2S)-2-amino-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide
CID 18664320

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]propanamide (CID 167972838) is 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]propanamide is CC(C)c1nncn1CCNC(=O)C(O)C(O)c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]propanamide?
The InChIKey is PKFUSTKHHUWCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-10(2)15-21-19-9-22(15)8-7-18-16(25)13(23)14(24)17-20-11-5-3-4-6-12(11)26-17/h3-6,9-10,13-14,23-24H,7-8H2,1-2H3,(H,18,25).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]propanamide?
3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]propanamide has a molecular weight of 375.45 g/mol, XLogP of 1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]propanamide is sourced from PubChem (CID 167972838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).