(3R,6R)-1-[(Z)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide

C14H17ClN2O2S — CID 100841603

IUPAC(3R,6R)-1-[(Z)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
SMILESC[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)/C=C\c1ccc(Cl)s1
InChIInChI=1S/C14H17ClN2O2S/c1-9-2-3-10(14(16)19)8-17(9)13(18)7-5-11-4-6-12(15)20-11/h4-7,9-10H,2-3,8H2,1H3,(H2,16,19)/b7-5-/t9-,10-/m1/s1
InChIKeyNDVHJYOKRNENMV-BTRAVGFTSA-N
MW312.82 g/mol
LogP2.53
Rot. Bonds3

About (3R,6R)-1-[(Z)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide

(3R,6R)-1-[(Z)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide (PubChem CID 100841603) has the molecular formula C14H17ClN2O2S and a molecular weight of 312.82 g/mol. Its IUPAC name is (3R,6R)-1-[(Z)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,6R)-1-[(Z)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
PubChem CID100841603
Molecular FormulaC14H17ClN2O2S
Molecular Weight312.82 g/mol
Exact Mass312.07
IUPAC Name(3R,6R)-1-[(Z)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
SMILESC[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)/C=C\c1ccc(Cl)s1
InChIInChI=1S/C14H17ClN2O2S/c1-9-2-3-10(14(16)19)8-17(9)13(18)7-5-11-4-6-12(15)20-11/h4-7,9-10H,2-3,8H2,1H3,(H2,16,19)/b7-5-/t9-,10-/m1/s1
InChIKeyNDVHJYOKRNENMV-BTRAVGFTSA-N
XLogP2.53
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-methyl-1-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperidine-3-carboxamide
CID 56819179
(3R,6R)-6-methyl-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-3-carboxamide
CID 94197977
(3S,6R)-1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 94636248
1-[(E)-3-(4-aminophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 115343364
1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 56819172
(3S,6R)-1-[(Z)-3-(4-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 94636235
(3R,6R)-1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 95146129
(3S,6R)-1-[(E)-3-(2-cyanophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 95581613
(3R,6R)-1-[(Z)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 129433640
(3R,6R)-1-[(Z)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 100849387
1-(2,5-dichlorothiophene-3-carbonyl)-6-methylpiperidine-3-carboxamide
CID 47415559
(3R,6R)-6-methyl-1-[(Z)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxamide
CID 100849386

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-1-[(Z)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide?
The IUPAC name of (3R,6R)-1-[(Z)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide (CID 100841603) is (3R,6R)-1-[(Z)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3R,6R)-1-[(Z)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide?
The canonical SMILES for (3R,6R)-1-[(Z)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide is C[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)/C=C\c1ccc(Cl)s1.
What is the InChIKey of (3R,6R)-1-[(Z)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide?
The InChIKey is NDVHJYOKRNENMV-BTRAVGFTSA-N. The full InChI is InChI=1S/C14H17ClN2O2S/c1-9-2-3-10(14(16)19)8-17(9)13(18)7-5-11-4-6-12(15)20-11/h4-7,9-10H,2-3,8H2,1H3,(H2,16,19)/b7-5-/t9-,10-/m1/s1.
What are the key properties of (3R,6R)-1-[(Z)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide?
(3R,6R)-1-[(Z)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide has a molecular weight of 312.82 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-1-[(Z)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 100841603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).