N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]propyl]thiophene-2-carboxamide

C27H35Cl2N3O2S — CID 45481172

IUPACN-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]propyl]thiophene-2-carboxamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCC(CCCNC(=O)c2cccs2)C1
InChIInChI=1S/C27H35Cl2N3O2S/c28-23-12-10-21(19-24(23)29)11-13-26(33)30-14-2-1-3-16-32-17-5-8-22(20-32)7-4-15-31-27(34)25-9-6-18-35-25/h6,9-13,18-19,22H,1-5,7-8,14-17,20H2,(H,30,33)(H,31,34)/b13-11+
InChIKeyRYECAVBLJLROOW-ACCUITESSA-N
MW536.57 g/mol
LogP6.28
Rot. Bonds13

About N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]propyl]thiophene-2-carboxamide

N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]propyl]thiophene-2-carboxamide (PubChem CID 45481172) has the molecular formula C27H35Cl2N3O2S and a molecular weight of 536.57 g/mol. Its IUPAC name is N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]propyl]thiophene-2-carboxamide
PubChem CID45481172
Molecular FormulaC27H35Cl2N3O2S
Molecular Weight536.57 g/mol
Exact Mass535.18
IUPAC NameN-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]propyl]thiophene-2-carboxamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCC(CCCNC(=O)c2cccs2)C1
InChIInChI=1S/C27H35Cl2N3O2S/c28-23-12-10-21(19-24(23)29)11-13-26(33)30-14-2-1-3-16-32-17-5-8-22(20-32)7-4-15-31-27(34)25-9-6-18-35-25/h6,9-13,18-19,22H,1-5,7-8,14-17,20H2,(H,30,33)(H,31,34)/b13-11+
InChIKeyRYECAVBLJLROOW-ACCUITESSA-N
XLogP6.28
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.57
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 45481405
N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-3-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 44533719
3-(3,4-dichlorophenyl)-N-[5-[3-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide
CID 44533732
(E)-N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]propyl]-3-phenylprop-2-enamide
CID 45481261
N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]propyl]-2-phenylcyclopropane-1-carboxamide
CID 45481472
(E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide
CID 44529356
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,5-dichlorophenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
CID 44529158
N-(3-chlorophenyl)-4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-1,4-diazepane-1-carboxamide
CID 44529377
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide
CID 45480771
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2H-indazol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide
CID 45481124
(E)-N-[5-[4-[(3-chloro-2-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 44529152
4-[3-(2-hydroxyethyl)piperidin-1-yl]-1-thiophen-2-ylbutan-1-one
CID 107228085

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]propyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]propyl]thiophene-2-carboxamide (CID 45481172) is N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]propyl]thiophene-2-carboxamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCC(CCCNC(=O)c2cccs2)C1.
What is the InChIKey of N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]propyl]thiophene-2-carboxamide?
The InChIKey is RYECAVBLJLROOW-ACCUITESSA-N. The full InChI is InChI=1S/C27H35Cl2N3O2S/c28-23-12-10-21(19-24(23)29)11-13-26(33)30-14-2-1-3-16-32-17-5-8-22(20-32)7-4-15-31-27(34)25-9-6-18-35-25/h6,9-13,18-19,22H,1-5,7-8,14-17,20H2,(H,30,33)(H,31,34)/b13-11+.
What are the key properties of N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]propyl]thiophene-2-carboxamide?
N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]propyl]thiophene-2-carboxamide has a molecular weight of 536.57 g/mol, XLogP of 6.28, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 45481172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).