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

C27H31F3N4O4S3 — CID 135316758

IUPAC(5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[2-(trifluoromethyl)-1,3-thiazol-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(C)c4cnc(C(F)(F)F)s4)CC2)O[C@@H](C)C3)nc1
InChIInChI=1S/C27H31F3N4O4S3/c1-4-41(36,37)20-6-5-19(31-14-20)13-32-24(35)21-12-18-11-16(2)38-26(23(18)39-21)7-9-34(10-8-26)17(3)22-15-33-25(40-22)27(28,29)30/h5-6,12,14-17H,4,7-11,13H2,1-3H3,(H,32,35)/t16-,17?/m0/s1
InChIKeyAGKDDCJLVQSFPR-BHWOMJMDSA-N
MW628.76 g/mol
LogP5.36
Rot. Bonds7

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

(5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (PubChem CID 135316758) has the molecular formula C27H31F3N4O4S3 and a molecular weight of 628.76 g/mol. Its IUPAC name is (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
PubChem CID135316758
Molecular FormulaC27H31F3N4O4S3
Molecular Weight628.76 g/mol
Exact Mass628.15
IUPAC Name(5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[2-(trifluoromethyl)-1,3-thiazol-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(C)c4cnc(C(F)(F)F)s4)CC2)O[C@@H](C)C3)nc1
InChIInChI=1S/C27H31F3N4O4S3/c1-4-41(36,37)20-6-5-19(31-14-20)13-32-24(35)21-12-18-11-16(2)38-26(23(18)39-21)7-9-34(10-8-26)17(3)22-15-33-25(40-22)27(28,29)30/h5-6,12,14-17H,4,7-11,13H2,1-3H3,(H,32,35)/t16-,17?/m0/s1
InChIKeyAGKDDCJLVQSFPR-BHWOMJMDSA-N
XLogP5.36
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.76
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The IUPAC name of (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (CID 135316758) is (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.
What is the SMILES notation for (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The canonical SMILES for (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[2-(trifluoromethyl)-1,3-thiazol-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(C)c4cnc(C(F)(F)F)s4)CC2)O[C@@H](C)C3)nc1.
What is the InChIKey of (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The InChIKey is AGKDDCJLVQSFPR-BHWOMJMDSA-N. The full InChI is InChI=1S/C27H31F3N4O4S3/c1-4-41(36,37)20-6-5-19(31-14-20)13-32-24(35)21-12-18-11-16(2)38-26(23(18)39-21)7-9-34(10-8-26)17(3)22-15-33-25(40-22)27(28,29)30/h5-6,12,14-17H,4,7-11,13H2,1-3H3,(H,32,35)/t16-,17?/m0/s1.
What are the key properties of (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
(5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide has a molecular weight of 628.76 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is sourced from PubChem (CID 135316758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).