N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide

C20H17FN4O4S — CID 16897737

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(NC(=O)Nc2ccc(F)cc2)sc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H17FN4O4S/c1-11-17(18(26)22-9-12-2-7-15-16(8-12)29-10-28-15)30-20(23-11)25-19(27)24-14-5-3-13(21)4-6-14/h2-8H,9-10H2,1H3,(H,22,26)(H2,23,24,25,27)
InChIKeyQLIAESPBMUAESF-UHFFFAOYSA-N
MW428.45 g/mol
LogP3.89
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 16897737) has the molecular formula C20H17FN4O4S and a molecular weight of 428.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID16897737
Molecular FormulaC20H17FN4O4S
Molecular Weight428.45 g/mol
Exact Mass428.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(NC(=O)Nc2ccc(F)cc2)sc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H17FN4O4S/c1-11-17(18(26)22-9-12-2-7-15-16(8-12)29-10-28-15)30-20(23-11)25-19(27)24-14-5-3-13(21)4-6-14/h2-8H,9-10H2,1H3,(H,22,26)(H2,23,24,25,27)
InChIKeyQLIAESPBMUAESF-UHFFFAOYSA-N
XLogP3.89
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16944521
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazole-5-carboxamide
CID 53200035
N,N-diethyl-2-[(4-fluorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16897694
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)propanediamide
CID 108947217
2-[(4-chlorophenyl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 16897590
5-(1,3-benzodioxol-5-ylmethylamino)-N-(4-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide
CID 71694728
N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluoroanilino)-2-methylpyrimidine-4-carboxamide
CID 109370567
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(N-methylanilino)-1,3-thiazole-5-carboxamide
CID 30141807
2-[(4-fluorophenyl)carbamoylamino]-N-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 16897770
1,3-benzodioxol-5-yl-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]methanone
CID 11964460
N-[(4-chlorophenyl)methyl]-4-methyl-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide
CID 16897032
5-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353635

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide (CID 16897737) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(NC(=O)Nc2ccc(F)cc2)sc1C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is QLIAESPBMUAESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O4S/c1-11-17(18(26)22-9-12-2-7-15-16(8-12)29-10-28-15)30-20(23-11)25-19(27)24-14-5-3-13(21)4-6-14/h2-8H,9-10H2,1H3,(H,22,26)(H2,23,24,25,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 428.45 g/mol, XLogP of 3.89, 5 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-ylmethyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 16897737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).