N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbutanamide

C18H17N3O3S — CID 127255198

IUPACN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbutanamide
SMILESO=C(CCCn1cccc1)Nc1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C18H17N3O3S/c22-17(4-3-9-21-7-1-2-8-21)20-18-19-14(11-25-18)13-5-6-15-16(10-13)24-12-23-15/h1-2,5-8,10-11H,3-4,9,12H2,(H,19,20,22)
InChIKeyAHSLWCKXYZPWKW-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.76
Rot. Bonds6

About N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbutanamide

N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbutanamide (PubChem CID 127255198) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbutanamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbutanamide
PubChem CID127255198
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC NameN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbutanamide
SMILESO=C(CCCn1cccc1)Nc1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C18H17N3O3S/c22-17(4-3-9-21-7-1-2-8-21)20-18-19-14(11-25-18)13-5-6-15-16(10-13)24-12-23-15/h1-2,5-8,10-11H,3-4,9,12H2,(H,19,20,22)
InChIKeyAHSLWCKXYZPWKW-UHFFFAOYSA-N
XLogP3.76
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butanamide;hydrochloride
CID 119268544
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 18198225
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(4-chlorophenyl)acetamide
CID 16911259
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-phenoxypropanamide
CID 30728939
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-methylimidazol-4-yl)propanamide
CID 99794755
3-(benzenesulfonyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]propanamide
CID 18560861
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-pyridin-3-ylpropanamide
CID 18127703
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)sulfanylpropanamide
CID 18573284
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide
CID 24569753
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 18586909
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 30726086
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 55757969

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbutanamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbutanamide (CID 127255198) is N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbutanamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbutanamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbutanamide is O=C(CCCn1cccc1)Nc1nc(-c2ccc3c(c2)OCO3)cs1.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbutanamide?
The InChIKey is AHSLWCKXYZPWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c22-17(4-3-9-21-7-1-2-8-21)20-18-19-14(11-25-18)13-5-6-15-16(10-13)24-12-23-15/h1-2,5-8,10-11H,3-4,9,12H2,(H,19,20,22).
What are the key properties of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbutanamide?
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbutanamide has a molecular weight of 355.42 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbutanamide is sourced from PubChem (CID 127255198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).