N-butyl-N-[3-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]naphthalene-1-carboxamide

C27H28N4O2S — CID 3533468

IUPACN-butyl-N-[3-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]naphthalene-1-carboxamide
SMILESCCCCN(CCC(=O)Nc1nnc(-c2ccc(C)cc2)s1)C(=O)c1cccc2ccccc12
InChIInChI=1S/C27H28N4O2S/c1-3-4-17-31(26(33)23-11-7-9-20-8-5-6-10-22(20)23)18-16-24(32)28-27-30-29-25(34-27)21-14-12-19(2)13-15-21/h5-15H,3-4,16-18H2,1-2H3,(H,28,30,32)
InChIKeyMFRUAVKKAUKRAF-UHFFFAOYSA-N
MW472.61 g/mol
LogP5.94
Rot. Bonds9

About N-butyl-N-[3-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]naphthalene-1-carboxamide

N-butyl-N-[3-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]naphthalene-1-carboxamide (PubChem CID 3533468) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-butyl-N-[3-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-butyl-N-[3-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]naphthalene-1-carboxamide
PubChem CID3533468
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC NameN-butyl-N-[3-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]naphthalene-1-carboxamide
SMILESCCCCN(CCC(=O)Nc1nnc(-c2ccc(C)cc2)s1)C(=O)c1cccc2ccccc12
InChIInChI=1S/C27H28N4O2S/c1-3-4-17-31(26(33)23-11-7-9-20-8-5-6-10-22(20)23)18-16-24(32)28-27-30-29-25(34-27)21-14-12-19(2)13-15-21/h5-15H,3-4,16-18H2,1-2H3,(H,28,30,32)
InChIKeyMFRUAVKKAUKRAF-UHFFFAOYSA-N
XLogP5.94
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propylbenzamide
CID 42736509
N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)naphthalene-1-carboxamide
CID 42737312
3-[butylcarbamoyl(propyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 42736627
N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-propylbutanamide
CID 42736433
3-[(3-methylphenyl)carbamoyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 42736629
N-butyl-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]naphthalene-1-carboxamide
CID 3637083
3-[butylcarbamoyl(2-phenylethyl)amino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42737344
2-fluoro-N-[3-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propylbenzamide
CID 4001006
ethyl 4-[butyl-[3-oxo-3-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]amino]propyl]amino]-4-oxobutanoate
CID 3547184
3-(dimethylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 19256762
2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 3293162
N-cyclohexyl-2-methoxy-N-[3-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 3458624

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[3-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]naphthalene-1-carboxamide?
The IUPAC name of N-butyl-N-[3-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]naphthalene-1-carboxamide (CID 3533468) is N-butyl-N-[3-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-butyl-N-[3-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]naphthalene-1-carboxamide?
The canonical SMILES for N-butyl-N-[3-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]naphthalene-1-carboxamide is CCCCN(CCC(=O)Nc1nnc(-c2ccc(C)cc2)s1)C(=O)c1cccc2ccccc12.
What is the InChIKey of N-butyl-N-[3-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]naphthalene-1-carboxamide?
The InChIKey is MFRUAVKKAUKRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-3-4-17-31(26(33)23-11-7-9-20-8-5-6-10-22(20)23)18-16-24(32)28-27-30-29-25(34-27)21-14-12-19(2)13-15-21/h5-15H,3-4,16-18H2,1-2H3,(H,28,30,32).
What are the key properties of N-butyl-N-[3-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]naphthalene-1-carboxamide?
N-butyl-N-[3-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]naphthalene-1-carboxamide has a molecular weight of 472.61 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[3-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]naphthalene-1-carboxamide is sourced from PubChem (CID 3533468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).