1-(3-methoxypropyl)-N-[(5R)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]piperidin-4-amine

C19H30N2OS — CID 97062831

IUPAC1-(3-methoxypropyl)-N-[(5R)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]piperidin-4-amine
SMILESCOCCCN1CCC(N[C@H]2CSCCc3ccccc32)CC1
InChIInChI=1S/C19H30N2OS/c1-22-13-4-10-21-11-7-17(8-12-21)20-19-15-23-14-9-16-5-2-3-6-18(16)19/h2-3,5-6,17,19-20H,4,7-15H2,1H3/t19-/m0/s1
InChIKeyQHBRGGORJBHAAX-IBGZPJMESA-N
MW334.53 g/mol
LogP3.11
Rot. Bonds6

About 1-(3-methoxypropyl)-N-[(5R)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]piperidin-4-amine

1-(3-methoxypropyl)-N-[(5R)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]piperidin-4-amine (PubChem CID 97062831) has the molecular formula C19H30N2OS and a molecular weight of 334.53 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-N-[(5R)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-(3-methoxypropyl)-N-[(5R)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]piperidin-4-amine
PubChem CID97062831
Molecular FormulaC19H30N2OS
Molecular Weight334.53 g/mol
Exact Mass334.21
IUPAC Name1-(3-methoxypropyl)-N-[(5R)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]piperidin-4-amine
SMILESCOCCCN1CCC(N[C@H]2CSCCc3ccccc32)CC1
InChIInChI=1S/C19H30N2OS/c1-22-13-4-10-21-11-7-17(8-12-21)20-19-15-23-14-9-16-5-2-3-6-18(16)19/h2-3,5-6,17,19-20H,4,7-15H2,1H3/t19-/m0/s1
InChIKeyQHBRGGORJBHAAX-IBGZPJMESA-N
XLogP3.11
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-methoxypropyl)-N-[(5R)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]piperidin-4-amine with MolForge

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Related Compounds

1-(3-methoxypropyl)-N-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)piperidin-4-amine
CID 71916016
N-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzothiepin-5-amine
CID 115705629
N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-1,2,4,5-tetrahydro-3-benzothiepin-5-amine
CID 84588002
N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-dithiepan-6-amine
CID 131929126
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]urea
CID 86939172
N-(1-methoxypropan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43191940
1-pentyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine
CID 21135993
N-[4-(2-methoxyethoxy)butyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 115715459
N-(cyclohexa-1,5-dien-1-ylmethyl)-1-(3-methoxypropyl)piperidin-4-amine
CID 144922631
N-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43768389
1-(3-methoxypropyl)-N-methylpyrrolidin-3-amine
CID 43315586
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine
CID 69101528

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-N-[(5R)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]piperidin-4-amine?
The IUPAC name of 1-(3-methoxypropyl)-N-[(5R)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]piperidin-4-amine (CID 97062831) is 1-(3-methoxypropyl)-N-[(5R)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]piperidin-4-amine.
What is the SMILES notation for 1-(3-methoxypropyl)-N-[(5R)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]piperidin-4-amine?
The canonical SMILES for 1-(3-methoxypropyl)-N-[(5R)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]piperidin-4-amine is COCCCN1CCC(N[C@H]2CSCCc3ccccc32)CC1.
What is the InChIKey of 1-(3-methoxypropyl)-N-[(5R)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]piperidin-4-amine?
The InChIKey is QHBRGGORJBHAAX-IBGZPJMESA-N. The full InChI is InChI=1S/C19H30N2OS/c1-22-13-4-10-21-11-7-17(8-12-21)20-19-15-23-14-9-16-5-2-3-6-18(16)19/h2-3,5-6,17,19-20H,4,7-15H2,1H3/t19-/m0/s1.
What are the key properties of 1-(3-methoxypropyl)-N-[(5R)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]piperidin-4-amine?
1-(3-methoxypropyl)-N-[(5R)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]piperidin-4-amine has a molecular weight of 334.53 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-N-[(5R)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]piperidin-4-amine is sourced from PubChem (CID 97062831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).