N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide

C16H22F2N2O3S — CID 75536595

IUPACN-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NC[C@H]1OC[C@@H](NC2CCC(F)(F)CC2)[C@@H]1O)c1cccs1
InChIInChI=1S/C16H22F2N2O3S/c17-16(18)5-3-10(4-6-16)20-11-9-23-12(14(11)21)8-19-15(22)13-2-1-7-24-13/h1-2,7,10-12,14,20-21H,3-6,8-9H2,(H,19,22)/t11-,12-,14+/m1/s1
InChIKeyWOZISTNEHRZBOD-BZPMIXESSA-N
MW360.43 g/mol
LogP1.77
Rot. Bonds5

About N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide

N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide (PubChem CID 75536595) has the molecular formula C16H22F2N2O3S and a molecular weight of 360.43 g/mol. Its IUPAC name is N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide
PubChem CID75536595
Molecular FormulaC16H22F2N2O3S
Molecular Weight360.43 g/mol
Exact Mass360.13
IUPAC NameN-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NC[C@H]1OC[C@@H](NC2CCC(F)(F)CC2)[C@@H]1O)c1cccs1
InChIInChI=1S/C16H22F2N2O3S/c17-16(18)5-3-10(4-6-16)20-11-9-23-12(14(11)21)8-19-15(22)13-2-1-7-24-13/h1-2,7,10-12,14,20-21H,3-6,8-9H2,(H,19,22)/t11-,12-,14+/m1/s1
InChIKeyWOZISTNEHRZBOD-BZPMIXESSA-N
XLogP1.77
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide (CID 75536595) is N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide is O=C(NC[C@H]1OC[C@@H](NC2CCC(F)(F)CC2)[C@@H]1O)c1cccs1.
What is the InChIKey of N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide?
The InChIKey is WOZISTNEHRZBOD-BZPMIXESSA-N. The full InChI is InChI=1S/C16H22F2N2O3S/c17-16(18)5-3-10(4-6-16)20-11-9-23-12(14(11)21)8-19-15(22)13-2-1-7-24-13/h1-2,7,10-12,14,20-21H,3-6,8-9H2,(H,19,22)/t11-,12-,14+/m1/s1.
What are the key properties of N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide?
N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide has a molecular weight of 360.43 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 75536595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).