N-propyl-3-[[(5R)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]amino]propanamide

C16H24N2OS — CID 97230448

IUPACN-propyl-3-[[(5R)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]amino]propanamide
SMILESCCCNC(=O)CCN[C@H]1CSCCc2ccccc21
InChIInChI=1S/C16H24N2OS/c1-2-9-18-16(19)7-10-17-15-12-20-11-8-13-5-3-4-6-14(13)15/h3-6,15,17H,2,7-12H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeyHWERXFVNAJWPBL-HNNXBMFYSA-N
MW292.45 g/mol
LogP2.52
Rot. Bonds6

About N-propyl-3-[[(5R)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]amino]propanamide

N-propyl-3-[[(5R)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]amino]propanamide (PubChem CID 97230448) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is N-propyl-3-[[(5R)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]amino]propanamide.

Molecular Properties

Compound NameN-propyl-3-[[(5R)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]amino]propanamide
PubChem CID97230448
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC NameN-propyl-3-[[(5R)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]amino]propanamide
SMILESCCCNC(=O)CCN[C@H]1CSCCc2ccccc21
InChIInChI=1S/C16H24N2OS/c1-2-9-18-16(19)7-10-17-15-12-20-11-8-13-5-3-4-6-14(13)15/h3-6,15,17H,2,7-12H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeyHWERXFVNAJWPBL-HNNXBMFYSA-N
XLogP2.52
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-propyl-3-[[(5R)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]amino]propanamide?
The IUPAC name of N-propyl-3-[[(5R)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]amino]propanamide (CID 97230448) is N-propyl-3-[[(5R)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]amino]propanamide.
What is the SMILES notation for N-propyl-3-[[(5R)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]amino]propanamide?
The canonical SMILES for N-propyl-3-[[(5R)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]amino]propanamide is CCCNC(=O)CCN[C@H]1CSCCc2ccccc21.
What is the InChIKey of N-propyl-3-[[(5R)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]amino]propanamide?
The InChIKey is HWERXFVNAJWPBL-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-2-9-18-16(19)7-10-17-15-12-20-11-8-13-5-3-4-6-14(13)15/h3-6,15,17H,2,7-12H2,1H3,(H,18,19)/t15-/m0/s1.
What are the key properties of N-propyl-3-[[(5R)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]amino]propanamide?
N-propyl-3-[[(5R)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]amino]propanamide has a molecular weight of 292.45 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-3-[[(5R)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]amino]propanamide is sourced from PubChem (CID 97230448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).