N-[4-[5-[3-(dimethylamino)-2,2-dimethyl-3-oxopropoxy]-4-methyl-1,2,4-triazol-3-yl]phenyl]naphthalene-2-carboxamide

C27H29N5O3 — CID 57393719

IUPACN-[4-[5-[3-(dimethylamino)-2,2-dimethyl-3-oxopropoxy]-4-methyl-1,2,4-triazol-3-yl]phenyl]naphthalene-2-carboxamide
SMILESCN(C)C(=O)C(C)(C)COc1nnc(-c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)n1C
InChIInChI=1S/C27H29N5O3/c1-27(2,25(34)31(3)4)17-35-26-30-29-23(32(26)5)19-12-14-22(15-13-19)28-24(33)21-11-10-18-8-6-7-9-20(18)16-21/h6-16H,17H2,1-5H3,(H,28,33)
InChIKeyMYBDOSJUZDXRBC-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.38
Rot. Bonds7

About N-[4-[5-[3-(dimethylamino)-2,2-dimethyl-3-oxopropoxy]-4-methyl-1,2,4-triazol-3-yl]phenyl]naphthalene-2-carboxamide

N-[4-[5-[3-(dimethylamino)-2,2-dimethyl-3-oxopropoxy]-4-methyl-1,2,4-triazol-3-yl]phenyl]naphthalene-2-carboxamide (PubChem CID 57393719) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is N-[4-[5-[3-(dimethylamino)-2,2-dimethyl-3-oxopropoxy]-4-methyl-1,2,4-triazol-3-yl]phenyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[5-[3-(dimethylamino)-2,2-dimethyl-3-oxopropoxy]-4-methyl-1,2,4-triazol-3-yl]phenyl]naphthalene-2-carboxamide
PubChem CID57393719
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC NameN-[4-[5-[3-(dimethylamino)-2,2-dimethyl-3-oxopropoxy]-4-methyl-1,2,4-triazol-3-yl]phenyl]naphthalene-2-carboxamide
SMILESCN(C)C(=O)C(C)(C)COc1nnc(-c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)n1C
InChIInChI=1S/C27H29N5O3/c1-27(2,25(34)31(3)4)17-35-26-30-29-23(32(26)5)19-12-14-22(15-13-19)28-24(33)21-11-10-18-8-6-7-9-20(18)16-21/h6-16H,17H2,1-5H3,(H,28,33)
InChIKeyMYBDOSJUZDXRBC-UHFFFAOYSA-N
XLogP4.38
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[5-[3-(dimethylamino)-2,2-dimethyl-3-oxopropoxy]-4-methyl-1,2,4-triazol-3-yl]phenyl]naphthalene-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[3-(dimethylamino)-2,2-dimethyl-3-oxopropoxy]-4-methyl-1,2,4-triazol-3-yl]phenyl]naphthalene-2-carboxamide?
The IUPAC name of N-[4-[5-[3-(dimethylamino)-2,2-dimethyl-3-oxopropoxy]-4-methyl-1,2,4-triazol-3-yl]phenyl]naphthalene-2-carboxamide (CID 57393719) is N-[4-[5-[3-(dimethylamino)-2,2-dimethyl-3-oxopropoxy]-4-methyl-1,2,4-triazol-3-yl]phenyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[4-[5-[3-(dimethylamino)-2,2-dimethyl-3-oxopropoxy]-4-methyl-1,2,4-triazol-3-yl]phenyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[4-[5-[3-(dimethylamino)-2,2-dimethyl-3-oxopropoxy]-4-methyl-1,2,4-triazol-3-yl]phenyl]naphthalene-2-carboxamide is CN(C)C(=O)C(C)(C)COc1nnc(-c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)n1C.
What is the InChIKey of N-[4-[5-[3-(dimethylamino)-2,2-dimethyl-3-oxopropoxy]-4-methyl-1,2,4-triazol-3-yl]phenyl]naphthalene-2-carboxamide?
The InChIKey is MYBDOSJUZDXRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-27(2,25(34)31(3)4)17-35-26-30-29-23(32(26)5)19-12-14-22(15-13-19)28-24(33)21-11-10-18-8-6-7-9-20(18)16-21/h6-16H,17H2,1-5H3,(H,28,33).
What are the key properties of N-[4-[5-[3-(dimethylamino)-2,2-dimethyl-3-oxopropoxy]-4-methyl-1,2,4-triazol-3-yl]phenyl]naphthalene-2-carboxamide?
N-[4-[5-[3-(dimethylamino)-2,2-dimethyl-3-oxopropoxy]-4-methyl-1,2,4-triazol-3-yl]phenyl]naphthalene-2-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[3-(dimethylamino)-2,2-dimethyl-3-oxopropoxy]-4-methyl-1,2,4-triazol-3-yl]phenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 57393719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).