4-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-1,3-thiazole-2-carboxamide

C17H23F2N3OS — CID 118432835

IUPAC4-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-1,3-thiazole-2-carboxamide
SMILESO=C(NC1CCC(F)(F)CC1)c1nc([C@@H]2C[C@H]2NCC2CC2)cs1
InChIInChI=1S/C17H23F2N3OS/c18-17(19)5-3-11(4-6-17)21-15(23)16-22-14(9-24-16)12-7-13(12)20-8-10-1-2-10/h9-13,20H,1-8H2,(H,21,23)/t12-,13-/m1/s1
InChIKeyLLGXFJJDHQGQFX-CHWSQXEVSA-N
MW355.45 g/mol
LogP3.31
Rot. Bonds6

About 4-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-1,3-thiazole-2-carboxamide

4-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-1,3-thiazole-2-carboxamide (PubChem CID 118432835) has the molecular formula C17H23F2N3OS and a molecular weight of 355.45 g/mol. Its IUPAC name is 4-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name4-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-1,3-thiazole-2-carboxamide
PubChem CID118432835
Molecular FormulaC17H23F2N3OS
Molecular Weight355.45 g/mol
Exact Mass355.15
IUPAC Name4-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-1,3-thiazole-2-carboxamide
SMILESO=C(NC1CCC(F)(F)CC1)c1nc([C@@H]2C[C@H]2NCC2CC2)cs1
InChIInChI=1S/C17H23F2N3OS/c18-17(19)5-3-11(4-6-17)21-15(23)16-22-14(9-24-16)12-7-13(12)20-8-10-1-2-10/h9-13,20H,1-8H2,(H,21,23)/t12-,13-/m1/s1
InChIKeyLLGXFJJDHQGQFX-CHWSQXEVSA-N
XLogP3.31
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-1,3-thiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of 4-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-1,3-thiazole-2-carboxamide (CID 118432835) is 4-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-1,3-thiazole-2-carboxamide is O=C(NC1CCC(F)(F)CC1)c1nc([C@@H]2C[C@H]2NCC2CC2)cs1.
What is the InChIKey of 4-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-1,3-thiazole-2-carboxamide?
The InChIKey is LLGXFJJDHQGQFX-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H23F2N3OS/c18-17(19)5-3-11(4-6-17)21-15(23)16-22-14(9-24-16)12-7-13(12)20-8-10-1-2-10/h9-13,20H,1-8H2,(H,21,23)/t12-,13-/m1/s1.
What are the key properties of 4-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-1,3-thiazole-2-carboxamide?
4-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-1,3-thiazole-2-carboxamide has a molecular weight of 355.45 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 118432835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).