4-[6-amino-5-(4,4-difluorocyclohexyl)-3-hydroxy-6-oxohexyl]-1,3-thiazole-2-carboxamide

C16H23F2N3O3S — CID 22452307

IUPAC4-[6-amino-5-(4,4-difluorocyclohexyl)-3-hydroxy-6-oxohexyl]-1,3-thiazole-2-carboxamide
SMILESNC(=O)c1nc(CCC(O)CC(C(N)=O)C2CCC(F)(F)CC2)cs1
InChIInChI=1S/C16H23F2N3O3S/c17-16(18)5-3-9(4-6-16)12(13(19)23)7-11(22)2-1-10-8-25-15(21-10)14(20)24/h8-9,11-12,22H,1-7H2,(H2,19,23)(H2,20,24)
InChIKeyRRRZIZUHELBGTA-UHFFFAOYSA-N
MW375.44 g/mol
LogP1.85
Rot. Bonds8

About 4-[6-amino-5-(4,4-difluorocyclohexyl)-3-hydroxy-6-oxohexyl]-1,3-thiazole-2-carboxamide

4-[6-amino-5-(4,4-difluorocyclohexyl)-3-hydroxy-6-oxohexyl]-1,3-thiazole-2-carboxamide (PubChem CID 22452307) has the molecular formula C16H23F2N3O3S and a molecular weight of 375.44 g/mol. Its IUPAC name is 4-[6-amino-5-(4,4-difluorocyclohexyl)-3-hydroxy-6-oxohexyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name4-[6-amino-5-(4,4-difluorocyclohexyl)-3-hydroxy-6-oxohexyl]-1,3-thiazole-2-carboxamide
PubChem CID22452307
Molecular FormulaC16H23F2N3O3S
Molecular Weight375.44 g/mol
Exact Mass375.14
IUPAC Name4-[6-amino-5-(4,4-difluorocyclohexyl)-3-hydroxy-6-oxohexyl]-1,3-thiazole-2-carboxamide
SMILESNC(=O)c1nc(CCC(O)CC(C(N)=O)C2CCC(F)(F)CC2)cs1
InChIInChI=1S/C16H23F2N3O3S/c17-16(18)5-3-9(4-6-16)12(13(19)23)7-11(22)2-1-10-8-25-15(21-10)14(20)24/h8-9,11-12,22H,1-7H2,(H2,19,23)(H2,20,24)
InChIKeyRRRZIZUHELBGTA-UHFFFAOYSA-N
XLogP1.85
TPSA119.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-(4,4-difluorocyclohexyl)-3-hydroxy-6-oxohexyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of 4-[6-amino-5-(4,4-difluorocyclohexyl)-3-hydroxy-6-oxohexyl]-1,3-thiazole-2-carboxamide (CID 22452307) is 4-[6-amino-5-(4,4-difluorocyclohexyl)-3-hydroxy-6-oxohexyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4-[6-amino-5-(4,4-difluorocyclohexyl)-3-hydroxy-6-oxohexyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4-[6-amino-5-(4,4-difluorocyclohexyl)-3-hydroxy-6-oxohexyl]-1,3-thiazole-2-carboxamide is NC(=O)c1nc(CCC(O)CC(C(N)=O)C2CCC(F)(F)CC2)cs1.
What is the InChIKey of 4-[6-amino-5-(4,4-difluorocyclohexyl)-3-hydroxy-6-oxohexyl]-1,3-thiazole-2-carboxamide?
The InChIKey is RRRZIZUHELBGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3O3S/c17-16(18)5-3-9(4-6-16)12(13(19)23)7-11(22)2-1-10-8-25-15(21-10)14(20)24/h8-9,11-12,22H,1-7H2,(H2,19,23)(H2,20,24).
What are the key properties of 4-[6-amino-5-(4,4-difluorocyclohexyl)-3-hydroxy-6-oxohexyl]-1,3-thiazole-2-carboxamide?
4-[6-amino-5-(4,4-difluorocyclohexyl)-3-hydroxy-6-oxohexyl]-1,3-thiazole-2-carboxamide has a molecular weight of 375.44 g/mol, XLogP of 1.85, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-5-(4,4-difluorocyclohexyl)-3-hydroxy-6-oxohexyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 22452307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).