2-[(1S)-1-(cyclobutanecarbonylamino)-3-methylbutyl]-N-(3,4-difluorophenyl)-1,3-thiazole-4-carboxamide

C20H23F2N3O2S — CID 171385690

IUPAC2-[(1S)-1-(cyclobutanecarbonylamino)-3-methylbutyl]-N-(3,4-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)C[C@H](NC(=O)C1CCC1)c1nc(C(=O)Nc2ccc(F)c(F)c2)cs1
InChIInChI=1S/C20H23F2N3O2S/c1-11(2)8-16(24-18(26)12-4-3-5-12)20-25-17(10-28-20)19(27)23-13-6-7-14(21)15(22)9-13/h6-7,9-12,16H,3-5,8H2,1-2H3,(H,23,27)(H,24,26)/t16-/m0/s1
InChIKeyVSGSIIWKCGEDRS-INIZCTEOSA-N
MW407.49 g/mol
LogP4.68
Rot. Bonds7

About 2-[(1S)-1-(cyclobutanecarbonylamino)-3-methylbutyl]-N-(3,4-difluorophenyl)-1,3-thiazole-4-carboxamide

2-[(1S)-1-(cyclobutanecarbonylamino)-3-methylbutyl]-N-(3,4-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 171385690) has the molecular formula C20H23F2N3O2S and a molecular weight of 407.49 g/mol. Its IUPAC name is 2-[(1S)-1-(cyclobutanecarbonylamino)-3-methylbutyl]-N-(3,4-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(1S)-1-(cyclobutanecarbonylamino)-3-methylbutyl]-N-(3,4-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID171385690
Molecular FormulaC20H23F2N3O2S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name2-[(1S)-1-(cyclobutanecarbonylamino)-3-methylbutyl]-N-(3,4-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)C[C@H](NC(=O)C1CCC1)c1nc(C(=O)Nc2ccc(F)c(F)c2)cs1
InChIInChI=1S/C20H23F2N3O2S/c1-11(2)8-16(24-18(26)12-4-3-5-12)20-25-17(10-28-20)19(27)23-13-6-7-14(21)15(22)9-13/h6-7,9-12,16H,3-5,8H2,1-2H3,(H,23,27)(H,24,26)/t16-/m0/s1
InChIKeyVSGSIIWKCGEDRS-INIZCTEOSA-N
XLogP4.68
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(cyclobutanecarbonylamino)-3-methylbutyl]-N-(3,4-difluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(1S)-1-(cyclobutanecarbonylamino)-3-methylbutyl]-N-(3,4-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 171385690) is 2-[(1S)-1-(cyclobutanecarbonylamino)-3-methylbutyl]-N-(3,4-difluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(1S)-1-(cyclobutanecarbonylamino)-3-methylbutyl]-N-(3,4-difluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(1S)-1-(cyclobutanecarbonylamino)-3-methylbutyl]-N-(3,4-difluorophenyl)-1,3-thiazole-4-carboxamide is CC(C)C[C@H](NC(=O)C1CCC1)c1nc(C(=O)Nc2ccc(F)c(F)c2)cs1.
What is the InChIKey of 2-[(1S)-1-(cyclobutanecarbonylamino)-3-methylbutyl]-N-(3,4-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is VSGSIIWKCGEDRS-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23F2N3O2S/c1-11(2)8-16(24-18(26)12-4-3-5-12)20-25-17(10-28-20)19(27)23-13-6-7-14(21)15(22)9-13/h6-7,9-12,16H,3-5,8H2,1-2H3,(H,23,27)(H,24,26)/t16-/m0/s1.
What are the key properties of 2-[(1S)-1-(cyclobutanecarbonylamino)-3-methylbutyl]-N-(3,4-difluorophenyl)-1,3-thiazole-4-carboxamide?
2-[(1S)-1-(cyclobutanecarbonylamino)-3-methylbutyl]-N-(3,4-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 407.49 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(cyclobutanecarbonylamino)-3-methylbutyl]-N-(3,4-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 171385690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).