(5S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide

C29H33F3N4O4S2 — CID 135317268

IUPAC(5S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN([C@H](C)c4cnc(C(F)(F)F)nc4)CC2)O[C@@H](C)C3)cc1
InChIInChI=1S/C29H33F3N4O4S2/c1-4-42(38,39)23-7-5-20(6-8-23)15-33-26(37)24-14-21-13-18(2)40-28(25(21)41-24)9-11-36(12-10-28)19(3)22-16-34-27(35-17-22)29(30,31)32/h5-8,14,16-19H,4,9-13,15H2,1-3H3,(H,33,37)/t18-,19+/m0/s1
InChIKeyPUNMTIDQAMASPV-RBUKOAKNSA-N
MW622.74 g/mol
LogP5.29
Rot. Bonds7

About (5S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide

(5S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (PubChem CID 135317268) has the molecular formula C29H33F3N4O4S2 and a molecular weight of 622.74 g/mol. Its IUPAC name is (5S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
PubChem CID135317268
Molecular FormulaC29H33F3N4O4S2
Molecular Weight622.74 g/mol
Exact Mass622.19
IUPAC Name(5S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN([C@H](C)c4cnc(C(F)(F)F)nc4)CC2)O[C@@H](C)C3)cc1
InChIInChI=1S/C29H33F3N4O4S2/c1-4-42(38,39)23-7-5-20(6-8-23)15-33-26(37)24-14-21-13-18(2)40-28(25(21)41-24)9-11-36(12-10-28)19(3)22-16-34-27(35-17-22)29(30,31)32/h5-8,14,16-19H,4,9-13,15H2,1-3H3,(H,33,37)/t18-,19+/m0/s1
InChIKeyPUNMTIDQAMASPV-RBUKOAKNSA-N
XLogP5.29
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.74
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The IUPAC name of (5S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (CID 135317268) is (5S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.
What is the SMILES notation for (5S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The canonical SMILES for (5S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN([C@H](C)c4cnc(C(F)(F)F)nc4)CC2)O[C@@H](C)C3)cc1.
What is the InChIKey of (5S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The InChIKey is PUNMTIDQAMASPV-RBUKOAKNSA-N. The full InChI is InChI=1S/C29H33F3N4O4S2/c1-4-42(38,39)23-7-5-20(6-8-23)15-33-26(37)24-14-21-13-18(2)40-28(25(21)41-24)9-11-36(12-10-28)19(3)22-16-34-27(35-17-22)29(30,31)32/h5-8,14,16-19H,4,9-13,15H2,1-3H3,(H,33,37)/t18-,19+/m0/s1.
What are the key properties of (5S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
(5S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide has a molecular weight of 622.74 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is sourced from PubChem (CID 135317268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).