N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-5-(phenylcarbamoylamino)thiophene-2-carboxamide

C17H16N4O2S3 — CID 86877990

IUPACN-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-5-(phenylcarbamoylamino)thiophene-2-carboxamide
SMILESCSc1sc(NC(=O)c2ccc(NC(=O)Nc3ccccc3)s2)nc1C
InChIInChI=1S/C17H16N4O2S3/c1-10-15(24-2)26-17(18-10)21-14(22)12-8-9-13(25-12)20-16(23)19-11-6-4-3-5-7-11/h3-9H,1-2H3,(H,18,21,22)(H2,19,20,23)
InChIKeyADTFPXXNHFIRTH-UHFFFAOYSA-N
MW404.54 g/mol
LogP5.13
Rot. Bonds5

About N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-5-(phenylcarbamoylamino)thiophene-2-carboxamide

N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-5-(phenylcarbamoylamino)thiophene-2-carboxamide (PubChem CID 86877990) has the molecular formula C17H16N4O2S3 and a molecular weight of 404.54 g/mol. Its IUPAC name is N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-5-(phenylcarbamoylamino)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-5-(phenylcarbamoylamino)thiophene-2-carboxamide
PubChem CID86877990
Molecular FormulaC17H16N4O2S3
Molecular Weight404.54 g/mol
Exact Mass404.04
IUPAC NameN-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-5-(phenylcarbamoylamino)thiophene-2-carboxamide
SMILESCSc1sc(NC(=O)c2ccc(NC(=O)Nc3ccccc3)s2)nc1C
InChIInChI=1S/C17H16N4O2S3/c1-10-15(24-2)26-17(18-10)21-14(22)12-8-9-13(25-12)20-16(23)19-11-6-4-3-5-7-11/h3-9H,1-2H3,(H,18,21,22)(H2,19,20,23)
InChIKeyADTFPXXNHFIRTH-UHFFFAOYSA-N
XLogP5.13
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methylsulfanylphenyl)-5-(phenylcarbamoylamino)thiophene-2-carboxamide
CID 78846361
N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxamide
CID 60606536
5-(phenylcarbamoylamino)-N-(1-phenylethyl)thiophene-2-carboxamide
CID 78846553
5-(phenylcarbamoylamino)-N-quinolin-8-ylthiophene-2-carboxamide
CID 78846872
N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide
CID 78861764
1-[5-[[(2-hydroxy-2-methylpropanoyl)amino]carbamoyl]thiophen-2-yl]-3-phenylurea
CID 86806417
3-amino-N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)propanamide
CID 130831835
5-(phenylcarbamoylamino)-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
CID 86921803
N-[[2-(methoxymethyl)phenyl]methyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide
CID 78853961
N-[(3-methylphenyl)methyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide
CID 78849550
N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide
CID 78849662
N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide
CID 71881584

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-5-(phenylcarbamoylamino)thiophene-2-carboxamide?
The IUPAC name of N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-5-(phenylcarbamoylamino)thiophene-2-carboxamide (CID 86877990) is N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-5-(phenylcarbamoylamino)thiophene-2-carboxamide.
What is the SMILES notation for N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-5-(phenylcarbamoylamino)thiophene-2-carboxamide?
The canonical SMILES for N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-5-(phenylcarbamoylamino)thiophene-2-carboxamide is CSc1sc(NC(=O)c2ccc(NC(=O)Nc3ccccc3)s2)nc1C.
What is the InChIKey of N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-5-(phenylcarbamoylamino)thiophene-2-carboxamide?
The InChIKey is ADTFPXXNHFIRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S3/c1-10-15(24-2)26-17(18-10)21-14(22)12-8-9-13(25-12)20-16(23)19-11-6-4-3-5-7-11/h3-9H,1-2H3,(H,18,21,22)(H2,19,20,23).
What are the key properties of N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-5-(phenylcarbamoylamino)thiophene-2-carboxamide?
N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-5-(phenylcarbamoylamino)thiophene-2-carboxamide has a molecular weight of 404.54 g/mol, XLogP of 5.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-5-(phenylcarbamoylamino)thiophene-2-carboxamide is sourced from PubChem (CID 86877990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).