(2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide

C22H33NO4S — CID 6668678

IUPAC(2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)N(C)C2CCCCC2)=C[C@H](c2ccsc2)[C@H]1CCCO
InChIInChI=1S/C22H33NO4S/c1-3-26-22-18(10-7-12-24)19(16-11-13-28-15-16)14-20(27-22)21(25)23(2)17-8-5-4-6-9-17/h11,13-15,17-19,22,24H,3-10,12H2,1-2H3/t18-,19-,22-/m1/s1
InChIKeyWCZSVBMJYBLVHW-WOIUINJBSA-N
MW407.58 g/mol
LogP4.29
Rot. Bonds8

About (2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide

(2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6668678) has the molecular formula C22H33NO4S and a molecular weight of 407.58 g/mol. Its IUPAC name is (2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6668678
Molecular FormulaC22H33NO4S
Molecular Weight407.58 g/mol
Exact Mass407.21
IUPAC Name(2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)N(C)C2CCCCC2)=C[C@H](c2ccsc2)[C@H]1CCCO
InChIInChI=1S/C22H33NO4S/c1-3-26-22-18(10-7-12-24)19(16-11-13-28-15-16)14-20(27-22)21(25)23(2)17-8-5-4-6-9-17/h11,13-15,17-19,22,24H,3-10,12H2,1-2H3/t18-,19-,22-/m1/s1
InChIKeyWCZSVBMJYBLVHW-WOIUINJBSA-N
XLogP4.29
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (CID 6668678) is (2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@@H]1OC(C(=O)N(C)C2CCCCC2)=C[C@H](c2ccsc2)[C@H]1CCCO.
What is the InChIKey of (2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is WCZSVBMJYBLVHW-WOIUINJBSA-N. The full InChI is InChI=1S/C22H33NO4S/c1-3-26-22-18(10-7-12-24)19(16-11-13-28-15-16)14-20(27-22)21(25)23(2)17-8-5-4-6-9-17/h11,13-15,17-19,22,24H,3-10,12H2,1-2H3/t18-,19-,22-/m1/s1.
What are the key properties of (2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 407.58 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6668678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).