N-cyclopropylsulfanyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzamide

C24H27Cl2FN4OS — CID 145319331

IUPACN-cyclopropylsulfanyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzamide
SMILES[H]/N=C(\C)c1cc(C(=O)NSC2CC2)c(F)cc1NC1CCN(Cc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C24H27Cl2FN4OS/c1-14(28)20-11-21(24(32)30-33-19-2-3-19)22(27)12-23(20)29-18-4-6-31(7-5-18)13-15-8-16(25)10-17(26)9-15/h8-12,18-19,28-29H,2-7,13H2,1H3,(H,30,32)/b28-14+
InChIKeyGVOYKUDXMKRFPS-CCVNUDIWSA-N
MW509.48 g/mol
LogP6.14
Rot. Bonds8

About N-cyclopropylsulfanyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzamide

N-cyclopropylsulfanyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzamide (PubChem CID 145319331) has the molecular formula C24H27Cl2FN4OS and a molecular weight of 509.48 g/mol. Its IUPAC name is N-cyclopropylsulfanyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzamide.

Molecular Properties

Compound NameN-cyclopropylsulfanyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzamide
PubChem CID145319331
Molecular FormulaC24H27Cl2FN4OS
Molecular Weight509.48 g/mol
Exact Mass508.13
IUPAC NameN-cyclopropylsulfanyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzamide
SMILES[H]/N=C(\C)c1cc(C(=O)NSC2CC2)c(F)cc1NC1CCN(Cc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C24H27Cl2FN4OS/c1-14(28)20-11-21(24(32)30-33-19-2-3-19)22(27)12-23(20)29-18-4-6-31(7-5-18)13-15-8-16(25)10-17(26)9-15/h8-12,18-19,28-29H,2-7,13H2,1H3,(H,30,32)/b28-14+
InChIKeyGVOYKUDXMKRFPS-CCVNUDIWSA-N
XLogP6.14
TPSA68.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.48
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-cyclopropylsulfanyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N-cyclopropylsulfanyl-5-ethanimidoyl-2-fluorobenzamide
CID 145319319
4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N-cyclopropylsulfanyl-5-ethanimidoyl-2-fluorobenzamide
CID 145319296
4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzoic acid
CID 129177753
4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfanylbenzamide
CID 145319301
5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzamide
CID 144849852
tert-butyl N-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]carbamate
CID 75480519
N-[4-[[4-(2-fluoroanilino)piperidin-1-yl]methyl]phenyl]acetamide
CID 75515001
4-[[4-[(3-chloro-5-cyclopropyl-2-pyridinyl)oxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide
CID 144850388
2-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4,5-difluorobenzamide
CID 51239211
6-[[1-[[4-(aminomethyl)phenyl]methyl]piperidin-4-yl]amino]-4-chloro-5-ethanimidoylpyridine-3-carboxylic acid
CID 145130921
5-cyclopropyl-N-cyclopropylsulfanyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide
CID 144849875
N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-fluorobenzamide
CID 18156432

Frequently Asked Questions

What is the IUPAC name of N-cyclopropylsulfanyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzamide?
The IUPAC name of N-cyclopropylsulfanyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzamide (CID 145319331) is N-cyclopropylsulfanyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzamide.
What is the SMILES notation for N-cyclopropylsulfanyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzamide?
The canonical SMILES for N-cyclopropylsulfanyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzamide is [H]/N=C(\C)c1cc(C(=O)NSC2CC2)c(F)cc1NC1CCN(Cc2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of N-cyclopropylsulfanyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzamide?
The InChIKey is GVOYKUDXMKRFPS-CCVNUDIWSA-N. The full InChI is InChI=1S/C24H27Cl2FN4OS/c1-14(28)20-11-21(24(32)30-33-19-2-3-19)22(27)12-23(20)29-18-4-6-31(7-5-18)13-15-8-16(25)10-17(26)9-15/h8-12,18-19,28-29H,2-7,13H2,1H3,(H,30,32)/b28-14+.
What are the key properties of N-cyclopropylsulfanyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzamide?
N-cyclopropylsulfanyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzamide has a molecular weight of 509.48 g/mol, XLogP of 6.14, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropylsulfanyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzamide is sourced from PubChem (CID 145319331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).