N-(2-hydroxyethyl)-1'-(2-imidazol-1-ylethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide

C19H26N4O3S — CID 170505442

IUPACN-(2-hydroxyethyl)-1'-(2-imidazol-1-ylethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
SMILESO=C(NCCO)c1cc2c(s1)CCOC21CCN(CCn2ccnc2)CC1
InChIInChI=1S/C19H26N4O3S/c24-11-5-21-18(25)17-13-15-16(27-17)1-12-26-19(15)2-6-22(7-3-19)9-10-23-8-4-20-14-23/h4,8,13-14,24H,1-3,5-7,9-12H2,(H,21,25)
InChIKeyUCQRJWXHANKYBU-UHFFFAOYSA-N
MW390.51 g/mol
LogP1.23
Rot. Bonds6

About N-(2-hydroxyethyl)-1'-(2-imidazol-1-ylethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide

N-(2-hydroxyethyl)-1'-(2-imidazol-1-ylethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide (PubChem CID 170505442) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-1'-(2-imidazol-1-ylethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-1'-(2-imidazol-1-ylethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
PubChem CID170505442
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC NameN-(2-hydroxyethyl)-1'-(2-imidazol-1-ylethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
SMILESO=C(NCCO)c1cc2c(s1)CCOC21CCN(CCn2ccnc2)CC1
InChIInChI=1S/C19H26N4O3S/c24-11-5-21-18(25)17-13-15-16(27-17)1-12-26-19(15)2-6-22(7-3-19)9-10-23-8-4-20-14-23/h4,8,13-14,24H,1-3,5-7,9-12H2,(H,21,25)
InChIKeyUCQRJWXHANKYBU-UHFFFAOYSA-N
XLogP1.23
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[(1'-but-3-enylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)amino]acetate
CID 170511171
N-[(1S,3R)-3-hydroxycyclohexyl]-1'-(2-hydroxyethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 170512571
1'-ethyl-N-[(4-hydroxyoxan-4-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 170503696
1'-(2-ethoxyethyl)-N-(1H-imidazol-2-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 170506452
1'-ethyl-N-[2-(oxan-3-yl)ethyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 170508642
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
2-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]triazol-1-yl]-N-(2-hydroxyethyl)propanamide
CID 169140678
1'-(2-aminoacetyl)-N-(2-ethoxyethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide;hydrochloride
CID 154921167
N-[[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide;hydrochloride
CID 154921145
2-(2-chlorospiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)ethanol;ethane
CID 169140229
N-(1H-imidazol-2-ylmethyl)-1'-(1,3-oxazol-2-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 169420920
1'-[(1-methylpiperidin-3-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
CID 164691967

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-1'-(2-imidazol-1-ylethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-1'-(2-imidazol-1-ylethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide (CID 170505442) is N-(2-hydroxyethyl)-1'-(2-imidazol-1-ylethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-1'-(2-imidazol-1-ylethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-1'-(2-imidazol-1-ylethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide is O=C(NCCO)c1cc2c(s1)CCOC21CCN(CCn2ccnc2)CC1.
What is the InChIKey of N-(2-hydroxyethyl)-1'-(2-imidazol-1-ylethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide?
The InChIKey is UCQRJWXHANKYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c24-11-5-21-18(25)17-13-15-16(27-17)1-12-26-19(15)2-6-22(7-3-19)9-10-23-8-4-20-14-23/h4,8,13-14,24H,1-3,5-7,9-12H2,(H,21,25).
What are the key properties of N-(2-hydroxyethyl)-1'-(2-imidazol-1-ylethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide?
N-(2-hydroxyethyl)-1'-(2-imidazol-1-ylethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide has a molecular weight of 390.51 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-1'-(2-imidazol-1-ylethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide is sourced from PubChem (CID 170505442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).