N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide

C32H31ClN4O3S — CID 3834228

IUPACN-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
SMILESCCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4cccc5ccccc45)cc3Cl)CC2)cc1
InChIInChI=1S/C32H31ClN4O3S/c1-2-20-40-25-13-10-23(11-14-25)31(39)37-18-16-36(17-19-37)29-15-12-24(21-28(29)33)34-32(41)35-30(38)27-9-5-7-22-6-3-4-8-26(22)27/h3-15,21H,2,16-20H2,1H3,(H2,34,35,38,41)
InChIKeyLIMILYSEULXYGN-UHFFFAOYSA-N
MW587.15 g/mol
LogP6.37
Rot. Bonds7

About N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide

N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide (PubChem CID 3834228) has the molecular formula C32H31ClN4O3S and a molecular weight of 587.15 g/mol. Its IUPAC name is N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
PubChem CID3834228
Molecular FormulaC32H31ClN4O3S
Molecular Weight587.15 g/mol
Exact Mass586.18
IUPAC NameN-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
SMILESCCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4cccc5ccccc45)cc3Cl)CC2)cc1
InChIInChI=1S/C32H31ClN4O3S/c1-2-20-40-25-13-10-23(11-14-25)31(39)37-18-16-36(17-19-37)29-15-12-24(21-28(29)33)34-32(41)35-30(38)27-9-5-7-22-6-3-4-8-26(22)27/h3-15,21H,2,16-20H2,1H3,(H2,34,35,38,41)
InChIKeyLIMILYSEULXYGN-UHFFFAOYSA-N
XLogP6.37
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.15
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 23101203
3-chloro-N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
CID 21171837
N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-propoxybenzamide
CID 21168713
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3879741
4-butoxy-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 21169593
N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 1333473
N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 21169787
N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17317798
2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide
CID 21172300
2,2,2-trichloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 21167366
3-bromo-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide
CID 17376506
N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-phenylmethoxybenzamide
CID 21171009

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide (CID 3834228) is N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide is CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4cccc5ccccc45)cc3Cl)CC2)cc1.
What is the InChIKey of N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is LIMILYSEULXYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN4O3S/c1-2-20-40-25-13-10-23(11-14-25)31(39)37-18-16-36(17-19-37)29-15-12-24(21-28(29)33)34-32(41)35-30(38)27-9-5-7-22-6-3-4-8-26(22)27/h3-15,21H,2,16-20H2,1H3,(H2,34,35,38,41).
What are the key properties of N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide?
N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 587.15 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 3834228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).