N-[4-[5-[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propoxy]-4-methyl-1,2,4-triazol-3-yl]phenyl]naphthalene-2-carboxamide

C28H31N5O3 — CID 57395436

IUPACN-[4-[5-[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propoxy]-4-methyl-1,2,4-triazol-3-yl]phenyl]naphthalene-2-carboxamide
SMILESCC(C)NC(=O)C(C)(C)COc1nnc(-c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)n1C
InChIInChI=1S/C28H31N5O3/c1-18(2)29-26(35)28(3,4)17-36-27-32-31-24(33(27)5)20-12-14-23(15-13-20)30-25(34)22-11-10-19-8-6-7-9-21(19)16-22/h6-16,18H,17H2,1-5H3,(H,29,35)(H,30,34)
InChIKeyHGVAUKDAUUZGRV-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.82
Rot. Bonds8

About N-[4-[5-[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propoxy]-4-methyl-1,2,4-triazol-3-yl]phenyl]naphthalene-2-carboxamide

N-[4-[5-[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propoxy]-4-methyl-1,2,4-triazol-3-yl]phenyl]naphthalene-2-carboxamide (PubChem CID 57395436) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is N-[4-[5-[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propoxy]-4-methyl-1,2,4-triazol-3-yl]phenyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[5-[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propoxy]-4-methyl-1,2,4-triazol-3-yl]phenyl]naphthalene-2-carboxamide
PubChem CID57395436
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC NameN-[4-[5-[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propoxy]-4-methyl-1,2,4-triazol-3-yl]phenyl]naphthalene-2-carboxamide
SMILESCC(C)NC(=O)C(C)(C)COc1nnc(-c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)n1C
InChIInChI=1S/C28H31N5O3/c1-18(2)29-26(35)28(3,4)17-36-27-32-31-24(33(27)5)20-12-14-23(15-13-20)30-25(34)22-11-10-19-8-6-7-9-21(19)16-22/h6-16,18H,17H2,1-5H3,(H,29,35)(H,30,34)
InChIKeyHGVAUKDAUUZGRV-UHFFFAOYSA-N
XLogP4.82
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propoxy]-4-methyl-1,2,4-triazol-3-yl]phenyl]naphthalene-2-carboxamide?
The IUPAC name of N-[4-[5-[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propoxy]-4-methyl-1,2,4-triazol-3-yl]phenyl]naphthalene-2-carboxamide (CID 57395436) is N-[4-[5-[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propoxy]-4-methyl-1,2,4-triazol-3-yl]phenyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[4-[5-[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propoxy]-4-methyl-1,2,4-triazol-3-yl]phenyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[4-[5-[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propoxy]-4-methyl-1,2,4-triazol-3-yl]phenyl]naphthalene-2-carboxamide is CC(C)NC(=O)C(C)(C)COc1nnc(-c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)n1C.
What is the InChIKey of N-[4-[5-[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propoxy]-4-methyl-1,2,4-triazol-3-yl]phenyl]naphthalene-2-carboxamide?
The InChIKey is HGVAUKDAUUZGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-18(2)29-26(35)28(3,4)17-36-27-32-31-24(33(27)5)20-12-14-23(15-13-20)30-25(34)22-11-10-19-8-6-7-9-21(19)16-22/h6-16,18H,17H2,1-5H3,(H,29,35)(H,30,34).
What are the key properties of N-[4-[5-[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propoxy]-4-methyl-1,2,4-triazol-3-yl]phenyl]naphthalene-2-carboxamide?
N-[4-[5-[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propoxy]-4-methyl-1,2,4-triazol-3-yl]phenyl]naphthalene-2-carboxamide has a molecular weight of 485.59 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propoxy]-4-methyl-1,2,4-triazol-3-yl]phenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 57395436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).