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

C27H29ClN4O2S — CID 17334641

IUPAC5-chloro-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
SMILESCC(C)CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc4c(Cl)cccc34)cc2)CC1
InChIInChI=1S/C27H29ClN4O2S/c1-18(2)17-25(33)32-15-13-31(14-16-32)20-11-9-19(10-12-20)29-27(35)30-26(34)23-7-3-6-22-21(23)5-4-8-24(22)28/h3-12,18H,13-17H2,1-2H3,(H2,29,30,34,35)
InChIKeyHINMRPYRWQVPNZ-UHFFFAOYSA-N
MW509.08 g/mol
LogP5.31
Rot. Bonds5

About 5-chloro-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide

5-chloro-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide (PubChem CID 17334641) has the molecular formula C27H29ClN4O2S and a molecular weight of 509.08 g/mol. Its IUPAC name is 5-chloro-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
PubChem CID17334641
Molecular FormulaC27H29ClN4O2S
Molecular Weight509.08 g/mol
Exact Mass508.17
IUPAC Name5-chloro-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
SMILESCC(C)CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc4c(Cl)cccc34)cc2)CC1
InChIInChI=1S/C27H29ClN4O2S/c1-18(2)17-25(33)32-15-13-31(14-16-32)20-11-9-19(10-12-20)29-27(35)30-26(34)23-7-3-6-22-21(23)5-4-8-24(22)28/h3-12,18H,13-17H2,1-2H3,(H2,29,30,34,35)
InChIKeyHINMRPYRWQVPNZ-UHFFFAOYSA-N
XLogP5.31
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.08
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3,5-dichloro-4-methoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334288
2,6-dimethoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334585
5-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide
CID 17358577
4-tert-butyl-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334369
(E)-3-(4-chlorophenyl)-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide
CID 17334425
2,3-dichloro-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 4508991
5-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
CID 2949855
N-[[4-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 22778394
5-chloro-N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3282884
2-chloro-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3656658
5-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 4501388
3-(2-chlorophenyl)-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]propanamide
CID 17162574

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of 5-chloro-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide (CID 17334641) is 5-chloro-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for 5-chloro-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for 5-chloro-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide is CC(C)CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc4c(Cl)cccc34)cc2)CC1.
What is the InChIKey of 5-chloro-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is HINMRPYRWQVPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O2S/c1-18(2)17-25(33)32-15-13-31(14-16-32)20-11-9-19(10-12-20)29-27(35)30-26(34)23-7-3-6-22-21(23)5-4-8-24(22)28/h3-12,18H,13-17H2,1-2H3,(H2,29,30,34,35).
What are the key properties of 5-chloro-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide?
5-chloro-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 509.08 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 17334641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).