N-[(3-chlorophenyl)methyl]-3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]propanamide

C20H29ClN2OS2 — CID 42507954

IUPACN-[(3-chlorophenyl)methyl]-3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]propanamide
SMILESO=C(CCC1CCN(C2CSCCSC2)CC1)NCc1cccc(Cl)c1
InChIInChI=1S/C20H29ClN2OS2/c21-18-3-1-2-17(12-18)13-22-20(24)5-4-16-6-8-23(9-7-16)19-14-25-10-11-26-15-19/h1-3,12,16,19H,4-11,13-15H2,(H,22,24)
InChIKeyTVOAEJCKVNEXLQ-UHFFFAOYSA-N
MW413.05 g/mol
LogP4.30
Rot. Bonds6

About N-[(3-chlorophenyl)methyl]-3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]propanamide

N-[(3-chlorophenyl)methyl]-3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]propanamide (PubChem CID 42507954) has the molecular formula C20H29ClN2OS2 and a molecular weight of 413.05 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]propanamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]propanamide
PubChem CID42507954
Molecular FormulaC20H29ClN2OS2
Molecular Weight413.05 g/mol
Exact Mass412.14
IUPAC NameN-[(3-chlorophenyl)methyl]-3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]propanamide
SMILESO=C(CCC1CCN(C2CSCCSC2)CC1)NCc1cccc(Cl)c1
InChIInChI=1S/C20H29ClN2OS2/c21-18-3-1-2-17(12-18)13-22-20(24)5-4-16-6-8-23(9-7-16)19-14-25-10-11-26-15-19/h1-3,12,16,19H,4-11,13-15H2,(H,22,24)
InChIKeyTVOAEJCKVNEXLQ-UHFFFAOYSA-N
XLogP4.30
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.05
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide
CID 42114617
methyl 4-[4-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate
CID 26325736
N-[(3-chlorophenyl)methyl]-3-[1-(thiadiazole-4-carbonyl)piperidin-4-yl]propanamide
CID 56702414
N-[(3-chlorophenyl)methyl]-3-[1-[(3S)-oxolane-3-carbonyl]piperidin-4-yl]propanamide
CID 25283323
N-[(3-chlorophenyl)methyl]-3-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]propanamide
CID 42159544
3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 25461302
N-[(3-chlorophenyl)methyl]-3-[1-(4-cyano-2-pyridinyl)piperidin-4-yl]propanamide
CID 72855594
N-[(3-chlorophenyl)methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 17400594
3-bromo-N-[(3-chlorophenyl)methyl]propanamide
CID 82109966
(2S)-N-[(3-chlorophenyl)methyl]-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide
CID 45141361
N-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 18205641
4-chloro-N-[(3-chlorophenyl)methyl]butanamide
CID 17071148

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]propanamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]propanamide (CID 42507954) is N-[(3-chlorophenyl)methyl]-3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]propanamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]propanamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]propanamide is O=C(CCC1CCN(C2CSCCSC2)CC1)NCc1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]propanamide?
The InChIKey is TVOAEJCKVNEXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2OS2/c21-18-3-1-2-17(12-18)13-22-20(24)5-4-16-6-8-23(9-7-16)19-14-25-10-11-26-15-19/h1-3,12,16,19H,4-11,13-15H2,(H,22,24).
What are the key properties of N-[(3-chlorophenyl)methyl]-3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]propanamide?
N-[(3-chlorophenyl)methyl]-3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]propanamide has a molecular weight of 413.05 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]propanamide is sourced from PubChem (CID 42507954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).