N-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide

C19H17N3O4S2 — CID 42208436

IUPACN-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
SMILESO=C(CCc1csc(NC(=O)c2cccs2)n1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H17N3O4S2/c23-17(20-12-3-5-14-15(10-12)26-8-7-25-14)6-4-13-11-28-19(21-13)22-18(24)16-2-1-9-27-16/h1-3,5,9-11H,4,6-8H2,(H,20,23)(H,21,22,24)
InChIKeyGIMJDYKQOQKLAV-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.80
Rot. Bonds6

About N-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide

N-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide (PubChem CID 42208436) has the molecular formula C19H17N3O4S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is N-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
PubChem CID42208436
Molecular FormulaC19H17N3O4S2
Molecular Weight415.50 g/mol
Exact Mass415.07
IUPAC NameN-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
SMILESO=C(CCc1csc(NC(=O)c2cccs2)n1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H17N3O4S2/c23-17(20-12-3-5-14-15(10-12)26-8-7-25-14)6-4-13-11-28-19(21-13)22-18(24)16-2-1-9-27-16/h1-3,5,9-11H,4,6-8H2,(H,20,23)(H,21,22,24)
InChIKeyGIMJDYKQOQKLAV-UHFFFAOYSA-N
XLogP3.80
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide
CID 27453324
N-[4-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 42208425
N-[4-[3-(3,5-dimethylanilino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 42208685
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 6460151
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-phenyl-1,3-thiazol-4-yl)propanamide
CID 110332912
N-[4-[3-(4-butylanilino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 42208663
N-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 55369025
N-[4-[3-(2-methylanilino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 42208657
N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 22778473
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-4-thiophen-2-ylbutanamide
CID 26712354
N-[4-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 42208698
N-[4-[2-(9H-fluoren-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 55363923

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide (CID 42208436) is N-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide is O=C(CCc1csc(NC(=O)c2cccs2)n1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The InChIKey is GIMJDYKQOQKLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S2/c23-17(20-12-3-5-14-15(10-12)26-8-7-25-14)6-4-13-11-28-19(21-13)22-18(24)16-2-1-9-27-16/h1-3,5,9-11H,4,6-8H2,(H,20,23)(H,21,22,24).
What are the key properties of N-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?
N-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 415.50 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 42208436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).