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

C17H25N3OS — CID 71916262

IUPAC2-[4-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)piperidin-1-yl]acetamide
SMILESNC(=O)CN1CCC(NC2CSCCc3ccccc32)CC1
InChIInChI=1S/C17H25N3OS/c18-17(21)11-20-8-5-14(6-9-20)19-16-12-22-10-7-13-3-1-2-4-15(13)16/h1-4,14,16,19H,5-12H2,(H2,18,21)
InChIKeyKJHUZFMKVJAMTQ-UHFFFAOYSA-N
MW319.47 g/mol
LogP1.56
Rot. Bonds4

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

2-[4-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)piperidin-1-yl]acetamide (PubChem CID 71916262) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is 2-[4-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)piperidin-1-yl]acetamide
PubChem CID71916262
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name2-[4-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)piperidin-1-yl]acetamide
SMILESNC(=O)CN1CCC(NC2CSCCc3ccccc32)CC1
InChIInChI=1S/C17H25N3OS/c18-17(21)11-20-8-5-14(6-9-20)19-16-12-22-10-7-13-3-1-2-4-15(13)16/h1-4,14,16,19H,5-12H2,(H2,18,21)
InChIKeyKJHUZFMKVJAMTQ-UHFFFAOYSA-N
XLogP1.56
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)piperidin-1-yl]acetamide?
The IUPAC name of 2-[4-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)piperidin-1-yl]acetamide (CID 71916262) is 2-[4-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)piperidin-1-yl]acetamide.
What is the SMILES notation for 2-[4-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)piperidin-1-yl]acetamide?
The canonical SMILES for 2-[4-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)piperidin-1-yl]acetamide is NC(=O)CN1CCC(NC2CSCCc3ccccc32)CC1.
What is the InChIKey of 2-[4-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)piperidin-1-yl]acetamide?
The InChIKey is KJHUZFMKVJAMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS/c18-17(21)11-20-8-5-14(6-9-20)19-16-12-22-10-7-13-3-1-2-4-15(13)16/h1-4,14,16,19H,5-12H2,(H2,18,21).
What are the key properties of 2-[4-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)piperidin-1-yl]acetamide?
2-[4-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)piperidin-1-yl]acetamide has a molecular weight of 319.47 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)piperidin-1-yl]acetamide is sourced from PubChem (CID 71916262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).