N-methyl-2-[4-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)piperidin-1-yl]acetamide

C18H27N3OS — CID 71916226

IUPACN-methyl-2-[4-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)piperidin-1-yl]acetamide
SMILESCNC(=O)CN1CCC(NC2CSCCc3ccccc32)CC1
InChIInChI=1S/C18H27N3OS/c1-19-18(22)12-21-9-6-15(7-10-21)20-17-13-23-11-8-14-4-2-3-5-16(14)17/h2-5,15,17,20H,6-13H2,1H3,(H,19,22)
InChIKeyDEIWJXMVLGSZMO-UHFFFAOYSA-N
MW333.50 g/mol
LogP1.82
Rot. Bonds4

About N-methyl-2-[4-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)piperidin-1-yl]acetamide

N-methyl-2-[4-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)piperidin-1-yl]acetamide (PubChem CID 71916226) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is N-methyl-2-[4-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-methyl-2-[4-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)piperidin-1-yl]acetamide
PubChem CID71916226
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC NameN-methyl-2-[4-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)piperidin-1-yl]acetamide
SMILESCNC(=O)CN1CCC(NC2CSCCc3ccccc32)CC1
InChIInChI=1S/C18H27N3OS/c1-19-18(22)12-21-9-6-15(7-10-21)20-17-13-23-11-8-14-4-2-3-5-16(14)17/h2-5,15,17,20H,6-13H2,1H3,(H,19,22)
InChIKeyDEIWJXMVLGSZMO-UHFFFAOYSA-N
XLogP1.82
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)piperidin-1-yl]acetamide?
The IUPAC name of N-methyl-2-[4-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)piperidin-1-yl]acetamide (CID 71916226) is N-methyl-2-[4-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)piperidin-1-yl]acetamide.
What is the SMILES notation for N-methyl-2-[4-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)piperidin-1-yl]acetamide?
The canonical SMILES for N-methyl-2-[4-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)piperidin-1-yl]acetamide is CNC(=O)CN1CCC(NC2CSCCc3ccccc32)CC1.
What is the InChIKey of N-methyl-2-[4-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)piperidin-1-yl]acetamide?
The InChIKey is DEIWJXMVLGSZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-19-18(22)12-21-9-6-15(7-10-21)20-17-13-23-11-8-14-4-2-3-5-16(14)17/h2-5,15,17,20H,6-13H2,1H3,(H,19,22).
What are the key properties of N-methyl-2-[4-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)piperidin-1-yl]acetamide?
N-methyl-2-[4-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)piperidin-1-yl]acetamide has a molecular weight of 333.50 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)piperidin-1-yl]acetamide is sourced from PubChem (CID 71916226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).