N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-1,2,4,5-tetrahydro-3-benzothiepin-5-amine

C18H29N3S — CID 84588002

IUPACN-[1-(4-methylpiperazin-1-yl)propan-2-yl]-1,2,4,5-tetrahydro-3-benzothiepin-5-amine
SMILESCC(CN1CCN(C)CC1)NC1CSCCc2ccccc21
InChIInChI=1S/C18H29N3S/c1-15(13-21-10-8-20(2)9-11-21)19-18-14-22-12-7-16-5-3-4-6-17(16)18/h3-6,15,18-19H,7-14H2,1-2H3
InChIKeyGRPHIAPRPHTPOQ-UHFFFAOYSA-N
MW319.52 g/mol
LogP2.24
Rot. Bonds4

About N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-1,2,4,5-tetrahydro-3-benzothiepin-5-amine

N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-1,2,4,5-tetrahydro-3-benzothiepin-5-amine (PubChem CID 84588002) has the molecular formula C18H29N3S and a molecular weight of 319.52 g/mol. Its IUPAC name is N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-1,2,4,5-tetrahydro-3-benzothiepin-5-amine.

Molecular Properties

Compound NameN-[1-(4-methylpiperazin-1-yl)propan-2-yl]-1,2,4,5-tetrahydro-3-benzothiepin-5-amine
PubChem CID84588002
Molecular FormulaC18H29N3S
Molecular Weight319.52 g/mol
Exact Mass319.21
IUPAC NameN-[1-(4-methylpiperazin-1-yl)propan-2-yl]-1,2,4,5-tetrahydro-3-benzothiepin-5-amine
SMILESCC(CN1CCN(C)CC1)NC1CSCCc2ccccc21
InChIInChI=1S/C18H29N3S/c1-15(13-21-10-8-20(2)9-11-21)19-18-14-22-12-7-16-5-3-4-6-17(16)18/h3-6,15,18-19H,7-14H2,1-2H3
InChIKeyGRPHIAPRPHTPOQ-UHFFFAOYSA-N
XLogP2.24
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.52
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-1,2,4,5-tetrahydro-3-benzothiepin-5-amine?
The IUPAC name of N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-1,2,4,5-tetrahydro-3-benzothiepin-5-amine (CID 84588002) is N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-1,2,4,5-tetrahydro-3-benzothiepin-5-amine.
What is the SMILES notation for N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-1,2,4,5-tetrahydro-3-benzothiepin-5-amine?
The canonical SMILES for N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-1,2,4,5-tetrahydro-3-benzothiepin-5-amine is CC(CN1CCN(C)CC1)NC1CSCCc2ccccc21.
What is the InChIKey of N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-1,2,4,5-tetrahydro-3-benzothiepin-5-amine?
The InChIKey is GRPHIAPRPHTPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3S/c1-15(13-21-10-8-20(2)9-11-21)19-18-14-22-12-7-16-5-3-4-6-17(16)18/h3-6,15,18-19H,7-14H2,1-2H3.
What are the key properties of N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-1,2,4,5-tetrahydro-3-benzothiepin-5-amine?
N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-1,2,4,5-tetrahydro-3-benzothiepin-5-amine has a molecular weight of 319.52 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-1,2,4,5-tetrahydro-3-benzothiepin-5-amine is sourced from PubChem (CID 84588002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).