N-[3-[cyclopentylmethyl-[(5-ethylsulfanyl-1,3-thiazol-2-yl)carbamoyl]amino]-2,6-difluorophenyl]acetamide

C20H24F2N4O2S2 — CID 143719872

IUPACN-[3-[cyclopentylmethyl-[(5-ethylsulfanyl-1,3-thiazol-2-yl)carbamoyl]amino]-2,6-difluorophenyl]acetamide
SMILESCCSc1cnc(NC(=O)N(CC2CCCC2)c2ccc(F)c(NC(C)=O)c2F)s1
InChIInChI=1S/C20H24F2N4O2S2/c1-3-29-16-10-23-19(30-16)25-20(28)26(11-13-6-4-5-7-13)15-9-8-14(21)18(17(15)22)24-12(2)27/h8-10,13H,3-7,11H2,1-2H3,(H,24,27)(H,23,25,28)
InChIKeyUCQQPFOCZKGTCN-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.72
Rot. Bonds7

About N-[3-[cyclopentylmethyl-[(5-ethylsulfanyl-1,3-thiazol-2-yl)carbamoyl]amino]-2,6-difluorophenyl]acetamide

N-[3-[cyclopentylmethyl-[(5-ethylsulfanyl-1,3-thiazol-2-yl)carbamoyl]amino]-2,6-difluorophenyl]acetamide (PubChem CID 143719872) has the molecular formula C20H24F2N4O2S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is N-[3-[cyclopentylmethyl-[(5-ethylsulfanyl-1,3-thiazol-2-yl)carbamoyl]amino]-2,6-difluorophenyl]acetamide.

Molecular Properties

Compound NameN-[3-[cyclopentylmethyl-[(5-ethylsulfanyl-1,3-thiazol-2-yl)carbamoyl]amino]-2,6-difluorophenyl]acetamide
PubChem CID143719872
Molecular FormulaC20H24F2N4O2S2
Molecular Weight454.57 g/mol
Exact Mass454.13
IUPAC NameN-[3-[cyclopentylmethyl-[(5-ethylsulfanyl-1,3-thiazol-2-yl)carbamoyl]amino]-2,6-difluorophenyl]acetamide
SMILESCCSc1cnc(NC(=O)N(CC2CCCC2)c2ccc(F)c(NC(C)=O)c2F)s1
InChIInChI=1S/C20H24F2N4O2S2/c1-3-29-16-10-23-19(30-16)25-20(28)26(11-13-6-4-5-7-13)15-9-8-14(21)18(17(15)22)24-12(2)27/h8-10,13H,3-7,11H2,1-2H3,(H,24,27)(H,23,25,28)
InChIKeyUCQQPFOCZKGTCN-UHFFFAOYSA-N
XLogP5.72
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopentylmethyl-[(5-ethylsulfanyl-1,3-thiazol-2-yl)carbamoyl]amino]-2,6-difluorophenyl]acetamide?
The IUPAC name of N-[3-[cyclopentylmethyl-[(5-ethylsulfanyl-1,3-thiazol-2-yl)carbamoyl]amino]-2,6-difluorophenyl]acetamide (CID 143719872) is N-[3-[cyclopentylmethyl-[(5-ethylsulfanyl-1,3-thiazol-2-yl)carbamoyl]amino]-2,6-difluorophenyl]acetamide.
What is the SMILES notation for N-[3-[cyclopentylmethyl-[(5-ethylsulfanyl-1,3-thiazol-2-yl)carbamoyl]amino]-2,6-difluorophenyl]acetamide?
The canonical SMILES for N-[3-[cyclopentylmethyl-[(5-ethylsulfanyl-1,3-thiazol-2-yl)carbamoyl]amino]-2,6-difluorophenyl]acetamide is CCSc1cnc(NC(=O)N(CC2CCCC2)c2ccc(F)c(NC(C)=O)c2F)s1.
What is the InChIKey of N-[3-[cyclopentylmethyl-[(5-ethylsulfanyl-1,3-thiazol-2-yl)carbamoyl]amino]-2,6-difluorophenyl]acetamide?
The InChIKey is UCQQPFOCZKGTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O2S2/c1-3-29-16-10-23-19(30-16)25-20(28)26(11-13-6-4-5-7-13)15-9-8-14(21)18(17(15)22)24-12(2)27/h8-10,13H,3-7,11H2,1-2H3,(H,24,27)(H,23,25,28).
What are the key properties of N-[3-[cyclopentylmethyl-[(5-ethylsulfanyl-1,3-thiazol-2-yl)carbamoyl]amino]-2,6-difluorophenyl]acetamide?
N-[3-[cyclopentylmethyl-[(5-ethylsulfanyl-1,3-thiazol-2-yl)carbamoyl]amino]-2,6-difluorophenyl]acetamide has a molecular weight of 454.57 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopentylmethyl-[(5-ethylsulfanyl-1,3-thiazol-2-yl)carbamoyl]amino]-2,6-difluorophenyl]acetamide is sourced from PubChem (CID 143719872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).