(5R)-N-[(5-ethylsulfanyl-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

C27H31F3N4O2S3 — CID 142419323

IUPAC(5R)-N-[(5-ethylsulfanyl-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
SMILESCCSc1ccc(CNC(=O)c2cc3c(s2)C2(CCN(C(C)c4cnc(C(F)(F)F)s4)CC2)O[C@H](C)C3)nc1
InChIInChI=1S/C27H31F3N4O2S3/c1-4-37-20-6-5-19(31-14-20)13-32-24(35)21-12-18-11-16(2)36-26(23(18)38-21)7-9-34(10-8-26)17(3)22-15-33-25(39-22)27(28,29)30/h5-6,12,14-17H,4,7-11,13H2,1-3H3,(H,32,35)/t16-,17?/m1/s1
InChIKeyVXVDLGWDUOCIAQ-TZHYSIJRSA-N
MW596.77 g/mol
LogP6.67
Rot. Bonds7

About (5R)-N-[(5-ethylsulfanyl-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

(5R)-N-[(5-ethylsulfanyl-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 142419323) has the molecular formula C27H31F3N4O2S3 and a molecular weight of 596.77 g/mol. Its IUPAC name is (5R)-N-[(5-ethylsulfanyl-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(5R)-N-[(5-ethylsulfanyl-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 CID142419323
Molecular FormulaC27H31F3N4O2S3
Molecular Weight596.77 g/mol
Exact Mass596.16
IUPAC Name(5R)-N-[(5-ethylsulfanyl-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
SMILESCCSc1ccc(CNC(=O)c2cc3c(s2)C2(CCN(C(C)c4cnc(C(F)(F)F)s4)CC2)O[C@H](C)C3)nc1
InChIInChI=1S/C27H31F3N4O2S3/c1-4-37-20-6-5-19(31-14-20)13-32-24(35)21-12-18-11-16(2)36-26(23(18)38-21)7-9-34(10-8-26)17(3)22-15-33-25(39-22)27(28,29)30/h5-6,12,14-17H,4,7-11,13H2,1-3H3,(H,32,35)/t16-,17?/m1/s1
InChIKeyVXVDLGWDUOCIAQ-TZHYSIJRSA-N
XLogP6.67
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5R)-N-[(5-ethylsulfanyl-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 (5R)-N-[(5-ethylsulfanyl-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 (5R)-N-[(5-ethylsulfanyl-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 142419323) is (5R)-N-[(5-ethylsulfanyl-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 (5R)-N-[(5-ethylsulfanyl-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 (5R)-N-[(5-ethylsulfanyl-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 CCSc1ccc(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 (5R)-N-[(5-ethylsulfanyl-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 VXVDLGWDUOCIAQ-TZHYSIJRSA-N. The full InChI is InChI=1S/C27H31F3N4O2S3/c1-4-37-20-6-5-19(31-14-20)13-32-24(35)21-12-18-11-16(2)36-26(23(18)38-21)7-9-34(10-8-26)17(3)22-15-33-25(39-22)27(28,29)30/h5-6,12,14-17H,4,7-11,13H2,1-3H3,(H,32,35)/t16-,17?/m1/s1.
What are the key properties of (5R)-N-[(5-ethylsulfanyl-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?
(5R)-N-[(5-ethylsulfanyl-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 596.77 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[(5-ethylsulfanyl-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 142419323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).