N-[(Z)-[2-(2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)-2-iminoethylidene]amino]methanamine

C14H19ClN4OS — CID 169137643

IUPACN-[(Z)-[2-(2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)-2-iminoethylidene]amino]methanamine
SMILES[H]/N=C(\C=N/NC)C1CC2(CCN1)OCCc1cc(Cl)sc12
InChIInChI=1S/C14H19ClN4OS/c1-17-19-8-10(16)11-7-14(3-4-18-11)13-9(2-5-20-14)6-12(15)21-13/h6,8,11,16-18H,2-5,7H2,1H3/b16-10+,19-8-
InChIKeyUNGABVCRBKGUSM-KCSWZTMLSA-N
MW326.85 g/mol
LogP2.15
Rot. Bonds3

About N-[(Z)-[2-(2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)-2-iminoethylidene]amino]methanamine

N-[(Z)-[2-(2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)-2-iminoethylidene]amino]methanamine (PubChem CID 169137643) has the molecular formula C14H19ClN4OS and a molecular weight of 326.85 g/mol. Its IUPAC name is N-[(Z)-[2-(2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)-2-iminoethylidene]amino]methanamine.

Molecular Properties

Compound NameN-[(Z)-[2-(2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)-2-iminoethylidene]amino]methanamine
PubChem CID169137643
Molecular FormulaC14H19ClN4OS
Molecular Weight326.85 g/mol
Exact Mass326.10
IUPAC NameN-[(Z)-[2-(2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)-2-iminoethylidene]amino]methanamine
SMILES[H]/N=C(\C=N/NC)C1CC2(CCN1)OCCc1cc(Cl)sc12
InChIInChI=1S/C14H19ClN4OS/c1-17-19-8-10(16)11-7-14(3-4-18-11)13-9(2-5-20-14)6-12(15)21-13/h6,8,11,16-18H,2-5,7H2,1H3/b16-10+,19-8-
InChIKeyUNGABVCRBKGUSM-KCSWZTMLSA-N
XLogP2.15
TPSA69.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(2'S,6'R)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-2-hydrazinylidene-N-methylethanimine
CID 170657754
methyl 2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-carboxylate
CID 175919978
1-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-N,N-dimethylcyclopropan-1-amine
CID 164725960
4-[5-[(2'S)-2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-1,2-dihydrotriazol-2-ium-3-yl]phenol
CID 169137755
(2'S,6'R)-2-chloro-2',6'-dicyclopropylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 163838810
(2'S,7R)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonitrile
CID 169139950
3-[4-[(2'S,7S)-2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]benzamide
CID 169137573
(2'S,7R)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139778
(2'S,6'S,7S)-2-chloro-2'-cyclopropyl-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725563
N-[4-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenyl]acetamide
CID 170128898
1-[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
CID 169140386
(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169140653

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2-(2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)-2-iminoethylidene]amino]methanamine?
The IUPAC name of N-[(Z)-[2-(2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)-2-iminoethylidene]amino]methanamine (CID 169137643) is N-[(Z)-[2-(2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)-2-iminoethylidene]amino]methanamine.
What is the SMILES notation for N-[(Z)-[2-(2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)-2-iminoethylidene]amino]methanamine?
The canonical SMILES for N-[(Z)-[2-(2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)-2-iminoethylidene]amino]methanamine is [H]/N=C(\C=N/NC)C1CC2(CCN1)OCCc1cc(Cl)sc12.
What is the InChIKey of N-[(Z)-[2-(2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)-2-iminoethylidene]amino]methanamine?
The InChIKey is UNGABVCRBKGUSM-KCSWZTMLSA-N. The full InChI is InChI=1S/C14H19ClN4OS/c1-17-19-8-10(16)11-7-14(3-4-18-11)13-9(2-5-20-14)6-12(15)21-13/h6,8,11,16-18H,2-5,7H2,1H3/b16-10+,19-8-.
What are the key properties of N-[(Z)-[2-(2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)-2-iminoethylidene]amino]methanamine?
N-[(Z)-[2-(2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)-2-iminoethylidene]amino]methanamine has a molecular weight of 326.85 g/mol, XLogP of 2.15, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2-(2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)-2-iminoethylidene]amino]methanamine is sourced from PubChem (CID 169137643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).