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

C18H27N3OS — CID 97062268

IUPACN-methyl-2-[4-[[(5S)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]piperidin-1-yl]acetamide
SMILESCNC(=O)CN1CCC(N[C@H]2CCCSc3ccccc32)CC1
InChIInChI=1S/C18H27N3OS/c1-19-18(22)13-21-10-8-14(9-11-21)20-16-6-4-12-23-17-7-3-2-5-15(16)17/h2-3,5,7,14,16,20H,4,6,8-13H2,1H3,(H,19,22)/t16-/m0/s1
InChIKeyNCPUOUVNWSKZHY-INIZCTEOSA-N
MW333.50 g/mol
LogP2.41
Rot. Bonds4

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

N-methyl-2-[4-[[(5S)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]piperidin-1-yl]acetamide (PubChem CID 97062268) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is N-methyl-2-[4-[[(5S)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-methyl-2-[4-[[(5S)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]piperidin-1-yl]acetamide
PubChem CID97062268
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC NameN-methyl-2-[4-[[(5S)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]piperidin-1-yl]acetamide
SMILESCNC(=O)CN1CCC(N[C@H]2CCCSc3ccccc32)CC1
InChIInChI=1S/C18H27N3OS/c1-19-18(22)13-21-10-8-14(9-11-21)20-16-6-4-12-23-17-7-3-2-5-15(16)17/h2-3,5,7,14,16,20H,4,6,8-13H2,1H3,(H,19,22)/t16-/m0/s1
InChIKeyNCPUOUVNWSKZHY-INIZCTEOSA-N
XLogP2.41
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 ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-methyl-2-[4-[[(5S)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]piperidin-1-yl]acetamide with MolForge

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Related Compounds

2-[4-(benzylamino)piperidin-1-yl]-N-methylacetamide
CID 38056640
2-[4-(9H-fluoren-9-yl)piperazin-1-yl]-N-methylacetamide
CID 8774574
1-[4-(2,3-dihydro-1-benzothiophen-3-ylamino)piperidin-1-yl]-2-methoxyethanone
CID 81338934
N-methyl-2-[4-[(1-methylazepan-4-yl)amino]piperidin-1-yl]acetamide
CID 65070563
2-[4-[(3-cyclopropylcyclohexyl)amino]piperidin-1-yl]-N-methylacetamide
CID 64595857
tert-butyl (3R)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]piperidine-1-carboxylate
CID 94014313
2-[4-[(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]piperidin-1-yl]-N-methylacetamide
CID 75382694
N-(cyclopropylmethyl)-2-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)acetamide
CID 75483868
2-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)piperidin-1-yl]-N-methylacetamide
CID 82853286
1-(1-acetylpiperidin-4-yl)-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]urea
CID 94156488
2-[4-[(2-bromophenyl)methylamino]piperidin-1-yl]-N-methylacetamide
CID 38056666
2,2-dimethyl-3-[[(5R)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propanamide
CID 99853780

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-[[(5S)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]piperidin-1-yl]acetamide?
The IUPAC name of N-methyl-2-[4-[[(5S)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]piperidin-1-yl]acetamide (CID 97062268) is N-methyl-2-[4-[[(5S)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]piperidin-1-yl]acetamide.
What is the SMILES notation for N-methyl-2-[4-[[(5S)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]piperidin-1-yl]acetamide?
The canonical SMILES for N-methyl-2-[4-[[(5S)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]piperidin-1-yl]acetamide is CNC(=O)CN1CCC(N[C@H]2CCCSc3ccccc32)CC1.
What is the InChIKey of N-methyl-2-[4-[[(5S)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]piperidin-1-yl]acetamide?
The InChIKey is NCPUOUVNWSKZHY-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-19-18(22)13-21-10-8-14(9-11-21)20-16-6-4-12-23-17-7-3-2-5-15(16)17/h2-3,5,7,14,16,20H,4,6,8-13H2,1H3,(H,19,22)/t16-/m0/s1.
What are the key properties of N-methyl-2-[4-[[(5S)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]piperidin-1-yl]acetamide?
N-methyl-2-[4-[[(5S)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]piperidin-1-yl]acetamide has a molecular weight of 333.50 g/mol, XLogP of 2.41, 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-[[(5S)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]piperidin-1-yl]acetamide is sourced from PubChem (CID 97062268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).