3-methoxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide

C28H26N4O3S2 — CID 17317934

IUPAC3-methoxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C28H26N4O3S2/c1-35-24-18-20-6-3-2-5-19(20)17-23(24)26(33)30-28(36)29-21-8-10-22(11-9-21)31-12-14-32(15-13-31)27(34)25-7-4-16-37-25/h2-11,16-18H,12-15H2,1H3,(H2,29,30,33,36)
InChIKeyMEENBAWDPWQJBA-UHFFFAOYSA-N
MW530.68 g/mol
LogP5.00
Rot. Bonds5

About 3-methoxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide

3-methoxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide (PubChem CID 17317934) has the molecular formula C28H26N4O3S2 and a molecular weight of 530.68 g/mol. Its IUPAC name is 3-methoxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name3-methoxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide
PubChem CID17317934
Molecular FormulaC28H26N4O3S2
Molecular Weight530.68 g/mol
Exact Mass530.14
IUPAC Name3-methoxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C28H26N4O3S2/c1-35-24-18-20-6-3-2-5-19(20)17-23(24)26(33)30-28(36)29-21-8-10-22(11-9-21)31-12-14-32(15-13-31)27(34)25-7-4-16-37-25/h2-11,16-18H,12-15H2,1H3,(H2,29,30,33,36)
InChIKeyMEENBAWDPWQJBA-UHFFFAOYSA-N
XLogP5.00
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.68
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methoxy-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 2237237
3,5-dichloro-4-methoxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17317932
2-nitro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17116232
4-iodo-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17317928
3,4-dichloro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 3792295
N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide
CID 1288299
N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 4508683
4-[(2R)-butan-2-yl]oxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 27235802
5-chloro-2-methoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334294
2-morpholin-4-yl-5-nitro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 21170917
2-chloro-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334117
N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide
CID 17116228

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide?
The IUPAC name of 3-methoxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide (CID 17317934) is 3-methoxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide.
What is the SMILES notation for 3-methoxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide?
The canonical SMILES for 3-methoxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide is COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1.
What is the InChIKey of 3-methoxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide?
The InChIKey is MEENBAWDPWQJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S2/c1-35-24-18-20-6-3-2-5-19(20)17-23(24)26(33)30-28(36)29-21-8-10-22(11-9-21)31-12-14-32(15-13-31)27(34)25-7-4-16-37-25/h2-11,16-18H,12-15H2,1H3,(H2,29,30,33,36).
What are the key properties of 3-methoxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide?
3-methoxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide has a molecular weight of 530.68 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide is sourced from PubChem (CID 17317934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).