N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide

C19H27N5O2S — CID 163314995

IUPACN-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
SMILESCc1nc(C)n(CCCNC(=O)c2cc3c(s2)CCOC32CCNCC2)n1
InChIInChI=1S/C19H27N5O2S/c1-13-22-14(2)24(23-13)10-3-7-21-18(25)17-12-15-16(27-17)4-11-26-19(15)5-8-20-9-6-19/h12,20H,3-11H2,1-2H3,(H,21,25)
InChIKeyYOPWUJZTBNYLME-UHFFFAOYSA-N
MW389.53 g/mol
LogP1.93
Rot. Bonds5

About N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide

N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide (PubChem CID 163314995) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
PubChem CID163314995
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC NameN-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
SMILESCc1nc(C)n(CCCNC(=O)c2cc3c(s2)CCOC32CCNCC2)n1
InChIInChI=1S/C19H27N5O2S/c1-13-22-14(2)24(23-13)10-3-7-21-18(25)17-12-15-16(27-17)4-11-26-19(15)5-8-20-9-6-19/h12,20H,3-11H2,1-2H3,(H,21,25)
InChIKeyYOPWUJZTBNYLME-UHFFFAOYSA-N
XLogP1.93
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(5R)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 97123834
(5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 97156049
N-[[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide;hydrochloride
CID 154921145
N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 162637870
N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide;hydrochloride
CID 154922398
N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 162635032
N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 162638620
N-(2-hydroxyethyl)-1'-(2-imidazol-1-ylethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 170505442
methyl (2S,4S)-4-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonylamino)pyrrolidine-2-carboxylate
CID 163319050
1'-(2-aminoacetyl)-N-(2-ethoxyethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide;hydrochloride
CID 154921167
3,5-dichloro-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-4-methylbenzamide
CID 72896651
methyl 2-[(1'-but-3-enylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)amino]acetate
CID 170511171

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide?
The IUPAC name of N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide (CID 163314995) is N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide.
What is the SMILES notation for N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide?
The canonical SMILES for N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide is Cc1nc(C)n(CCCNC(=O)c2cc3c(s2)CCOC32CCNCC2)n1.
What is the InChIKey of N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide?
The InChIKey is YOPWUJZTBNYLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-13-22-14(2)24(23-13)10-3-7-21-18(25)17-12-15-16(27-17)4-11-26-19(15)5-8-20-9-6-19/h12,20H,3-11H2,1-2H3,(H,21,25).
What are the key properties of N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide?
N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide has a molecular weight of 389.53 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide is sourced from PubChem (CID 163314995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).