2-(1,3-benzodioxol-5-yl)-N-(pyrrolidin-2-ylmethyl)-1,3-thiazole-5-carboxamide

C16H17N3O3S — CID 119511510

IUPAC2-(1,3-benzodioxol-5-yl)-N-(pyrrolidin-2-ylmethyl)-1,3-thiazole-5-carboxamide
SMILESO=C(NCC1CCCN1)c1cnc(-c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C16H17N3O3S/c20-15(18-7-11-2-1-5-17-11)14-8-19-16(23-14)10-3-4-12-13(6-10)22-9-21-12/h3-4,6,8,11,17H,1-2,5,7,9H2,(H,18,20)
InChIKeyTWQMHWJYECMDFY-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.02
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-N-(pyrrolidin-2-ylmethyl)-1,3-thiazole-5-carboxamide

2-(1,3-benzodioxol-5-yl)-N-(pyrrolidin-2-ylmethyl)-1,3-thiazole-5-carboxamide (PubChem CID 119511510) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(pyrrolidin-2-ylmethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-(pyrrolidin-2-ylmethyl)-1,3-thiazole-5-carboxamide
PubChem CID119511510
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-(pyrrolidin-2-ylmethyl)-1,3-thiazole-5-carboxamide
SMILESO=C(NCC1CCCN1)c1cnc(-c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C16H17N3O3S/c20-15(18-7-11-2-1-5-17-11)14-8-19-16(23-14)10-3-4-12-13(6-10)22-9-21-12/h3-4,6,8,11,17H,1-2,5,7,9H2,(H,18,20)
InChIKeyTWQMHWJYECMDFY-UHFFFAOYSA-N
XLogP2.02
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-[2-(ethylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 119506283
N-[2-(aminomethyl)cyclopentyl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carboxamide
CID 119602212
2-methyl-N-(pyrrolidin-2-ylmethyl)-1,3-thiazole-5-carboxamide;hydrochloride
CID 119514702
cis-(1R,3S)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678065
N-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carboxamide;hydrochloride
CID 119569852
2-(1,3-benzodioxol-5-yl)-N-[(1R)-1-cyclopropylethyl]-N-methyl-1,3-thiazole-5-carboxamide
CID 95327744
4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 119204381
N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 104972064
5-bromo-N-(pyrrolidin-2-ylmethyl)thiophene-2-carboxamide;hydrochloride
CID 119513668
N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119806603
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]ethanone
CID 55102198
N-(piperidin-3-ylmethyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119460276

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(pyrrolidin-2-ylmethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(pyrrolidin-2-ylmethyl)-1,3-thiazole-5-carboxamide (CID 119511510) is 2-(1,3-benzodioxol-5-yl)-N-(pyrrolidin-2-ylmethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(pyrrolidin-2-ylmethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(pyrrolidin-2-ylmethyl)-1,3-thiazole-5-carboxamide is O=C(NCC1CCCN1)c1cnc(-c2ccc3c(c2)OCO3)s1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(pyrrolidin-2-ylmethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is TWQMHWJYECMDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c20-15(18-7-11-2-1-5-17-11)14-8-19-16(23-14)10-3-4-12-13(6-10)22-9-21-12/h3-4,6,8,11,17H,1-2,5,7,9H2,(H,18,20).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(pyrrolidin-2-ylmethyl)-1,3-thiazole-5-carboxamide?
2-(1,3-benzodioxol-5-yl)-N-(pyrrolidin-2-ylmethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 331.40 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-(pyrrolidin-2-ylmethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 119511510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).