5-[(3,4-difluorophenyl)methylcarbamoylamino]-3-[(5-methylthiophen-2-yl)methylsulfanyl]-1,2-thiazole-4-carboxamide

C18H16F2N4O2S3 — CID 54422132

IUPAC5-[(3,4-difluorophenyl)methylcarbamoylamino]-3-[(5-methylthiophen-2-yl)methylsulfanyl]-1,2-thiazole-4-carboxamide
SMILESCc1ccc(CSc2nsc(NC(=O)NCc3ccc(F)c(F)c3)c2C(N)=O)s1
InChIInChI=1S/C18H16F2N4O2S3/c1-9-2-4-11(28-9)8-27-17-14(15(21)25)16(29-24-17)23-18(26)22-7-10-3-5-12(19)13(20)6-10/h2-6H,7-8H2,1H3,(H2,21,25)(H2,22,23,26)
InChIKeyWBOHUOGPDOPETQ-UHFFFAOYSA-N
MW454.55 g/mol
LogP4.50
Rot. Bonds7

About 5-[(3,4-difluorophenyl)methylcarbamoylamino]-3-[(5-methylthiophen-2-yl)methylsulfanyl]-1,2-thiazole-4-carboxamide

5-[(3,4-difluorophenyl)methylcarbamoylamino]-3-[(5-methylthiophen-2-yl)methylsulfanyl]-1,2-thiazole-4-carboxamide (PubChem CID 54422132) has the molecular formula C18H16F2N4O2S3 and a molecular weight of 454.55 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)methylcarbamoylamino]-3-[(5-methylthiophen-2-yl)methylsulfanyl]-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)methylcarbamoylamino]-3-[(5-methylthiophen-2-yl)methylsulfanyl]-1,2-thiazole-4-carboxamide
PubChem CID54422132
Molecular FormulaC18H16F2N4O2S3
Molecular Weight454.55 g/mol
Exact Mass454.04
IUPAC Name5-[(3,4-difluorophenyl)methylcarbamoylamino]-3-[(5-methylthiophen-2-yl)methylsulfanyl]-1,2-thiazole-4-carboxamide
SMILESCc1ccc(CSc2nsc(NC(=O)NCc3ccc(F)c(F)c3)c2C(N)=O)s1
InChIInChI=1S/C18H16F2N4O2S3/c1-9-2-4-11(28-9)8-27-17-14(15(21)25)16(29-24-17)23-18(26)22-7-10-3-5-12(19)13(20)6-10/h2-6H,7-8H2,1H3,(H2,21,25)(H2,22,23,26)
InChIKeyWBOHUOGPDOPETQ-UHFFFAOYSA-N
XLogP4.50
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluorophenyl)methylcarbamoylamino]-3-[(5-methylthiophen-2-yl)methylsulfanyl]-1,2-thiazole-4-carboxamide?
The IUPAC name of 5-[(3,4-difluorophenyl)methylcarbamoylamino]-3-[(5-methylthiophen-2-yl)methylsulfanyl]-1,2-thiazole-4-carboxamide (CID 54422132) is 5-[(3,4-difluorophenyl)methylcarbamoylamino]-3-[(5-methylthiophen-2-yl)methylsulfanyl]-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 5-[(3,4-difluorophenyl)methylcarbamoylamino]-3-[(5-methylthiophen-2-yl)methylsulfanyl]-1,2-thiazole-4-carboxamide?
The canonical SMILES for 5-[(3,4-difluorophenyl)methylcarbamoylamino]-3-[(5-methylthiophen-2-yl)methylsulfanyl]-1,2-thiazole-4-carboxamide is Cc1ccc(CSc2nsc(NC(=O)NCc3ccc(F)c(F)c3)c2C(N)=O)s1.
What is the InChIKey of 5-[(3,4-difluorophenyl)methylcarbamoylamino]-3-[(5-methylthiophen-2-yl)methylsulfanyl]-1,2-thiazole-4-carboxamide?
The InChIKey is WBOHUOGPDOPETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O2S3/c1-9-2-4-11(28-9)8-27-17-14(15(21)25)16(29-24-17)23-18(26)22-7-10-3-5-12(19)13(20)6-10/h2-6H,7-8H2,1H3,(H2,21,25)(H2,22,23,26).
What are the key properties of 5-[(3,4-difluorophenyl)methylcarbamoylamino]-3-[(5-methylthiophen-2-yl)methylsulfanyl]-1,2-thiazole-4-carboxamide?
5-[(3,4-difluorophenyl)methylcarbamoylamino]-3-[(5-methylthiophen-2-yl)methylsulfanyl]-1,2-thiazole-4-carboxamide has a molecular weight of 454.55 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-difluorophenyl)methylcarbamoylamino]-3-[(5-methylthiophen-2-yl)methylsulfanyl]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 54422132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).