1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea

C18H24N6O3 — CID 97274402

IUPAC1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea
SMILESCc1nc(C)n(CCCNC(=O)Nc2ccc3c(c2)N(C)C(=O)[C@H](C)O3)n1
InChIInChI=1S/C18H24N6O3/c1-11-17(25)23(4)15-10-14(6-7-16(15)27-11)21-18(26)19-8-5-9-24-13(3)20-12(2)22-24/h6-7,10-11H,5,8-9H2,1-4H3,(H2,19,21,26)/t11-/m0/s1
InChIKeyDQBWTXSFYKIVQR-NSHDSACASA-N
MW372.43 g/mol
LogP1.85
Rot. Bonds5

About 1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea

1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea (PubChem CID 97274402) has the molecular formula C18H24N6O3 and a molecular weight of 372.43 g/mol. Its IUPAC name is 1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea
PubChem CID97274402
Molecular FormulaC18H24N6O3
Molecular Weight372.43 g/mol
Exact Mass372.19
IUPAC Name1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea
SMILESCc1nc(C)n(CCCNC(=O)Nc2ccc3c(c2)N(C)C(=O)[C@H](C)O3)n1
InChIInChI=1S/C18H24N6O3/c1-11-17(25)23(4)15-10-14(6-7-16(15)27-11)21-18(26)19-8-5-9-24-13(3)20-12(2)22-24/h6-7,10-11H,5,8-9H2,1-4H3,(H2,19,21,26)/t11-/m0/s1
InChIKeyDQBWTXSFYKIVQR-NSHDSACASA-N
XLogP1.85
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

1-(4-fluorophenyl)-5-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,2,4-triazole-3-carboxamide
CID 17540903
2-phenoxy-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]butanamide
CID 45883365
2-(4-methoxyphenoxy)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 45883372
2-phenoxy-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]propanamide
CID 45883382
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 51084714
2-methyl-4-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 53567871
N-(2-propan-2-yloxyphenyl)-4-(1,2,4-triazol-1-yl)piperidine-1-carboxamide
CID 53587175
4-acetyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 16298575
1-(2-ethoxyphenyl)-3-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 18573749
4-{[5-(cis-3-aminocyclobutyl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-2H-1,4-benzoxazin-3(4H)-one
CID 91762232
2-methyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylamino]-4H-1,4-benzoxazin-3-one
CID 45814058
4-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-2H-1,4-benzoxazin-3(4H)-one
CID 50951870

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea?
The IUPAC name of 1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea (CID 97274402) is 1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea.
What is the SMILES notation for 1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea?
The canonical SMILES for 1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea is Cc1nc(C)n(CCCNC(=O)Nc2ccc3c(c2)N(C)C(=O)[C@H](C)O3)n1.
What is the InChIKey of 1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea?
The InChIKey is DQBWTXSFYKIVQR-NSHDSACASA-N. The full InChI is InChI=1S/C18H24N6O3/c1-11-17(25)23(4)15-10-14(6-7-16(15)27-11)21-18(26)19-8-5-9-24-13(3)20-12(2)22-24/h6-7,10-11H,5,8-9H2,1-4H3,(H2,19,21,26)/t11-/m0/s1.
What are the key properties of 1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea?
1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea has a molecular weight of 372.43 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea is sourced from PubChem (CID 97274402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).