N-(1,3-benzodioxol-5-yl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide

C20H18N4O4S — CID 27377229

IUPACN-(1,3-benzodioxol-5-yl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide
SMILESO=C(CCc1csc(NC(=O)Nc2ccccc2)n1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H18N4O4S/c25-18(21-14-6-8-16-17(10-14)28-12-27-16)9-7-15-11-29-20(23-15)24-19(26)22-13-4-2-1-3-5-13/h1-6,8,10-11H,7,9,12H2,(H,21,25)(H2,22,23,24,26)
InChIKeyRQDSQIALYCHNRK-UHFFFAOYSA-N
MW410.46 g/mol
LogP4.09
Rot. Bonds6

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

N-(1,3-benzodioxol-5-yl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide (PubChem CID 27377229) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide
PubChem CID27377229
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide
SMILESO=C(CCc1csc(NC(=O)Nc2ccccc2)n1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H18N4O4S/c25-18(21-14-6-8-16-17(10-14)28-12-27-16)9-7-15-11-29-20(23-15)24-19(26)22-13-4-2-1-3-5-13/h1-6,8,10-11H,7,9,12H2,(H,21,25)(H2,22,23,24,26)
InChIKeyRQDSQIALYCHNRK-UHFFFAOYSA-N
XLogP4.09
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide (CID 27377229) is N-(1,3-benzodioxol-5-yl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide is O=C(CCc1csc(NC(=O)Nc2ccccc2)n1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide?
The InChIKey is RQDSQIALYCHNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c25-18(21-14-6-8-16-17(10-14)28-12-27-16)9-7-15-11-29-20(23-15)24-19(26)22-13-4-2-1-3-5-13/h1-6,8,10-11H,7,9,12H2,(H,21,25)(H2,22,23,24,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide?
N-(1,3-benzodioxol-5-yl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide has a molecular weight of 410.46 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide is sourced from PubChem (CID 27377229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).