1-[4-methyl-3-[methyl(2H-tetrazol-5-yl)amino]phenyl]-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea

C26H25N9O2 — CID 23277483

IUPAC1-[4-methyl-3-[methyl(2H-tetrazol-5-yl)amino]phenyl]-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea
SMILESCc1ccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1N(C)c1nn[nH]n1
InChIInChI=1S/C26H25N9O2/c1-16-13-14-18(15-21(16)35(3)25-30-32-33-31-25)27-26(37)29-23-24(36)34(2)20-12-8-7-11-19(20)22(28-23)17-9-5-4-6-10-17/h4-15,23H,1-3H3,(H2,27,29,37)(H,30,31,32,33)
InChIKeyGSESSLUFFYEVQL-UHFFFAOYSA-N
MW495.55 g/mol
LogP3.24
Rot. Bonds5

About 1-[4-methyl-3-[methyl(2H-tetrazol-5-yl)amino]phenyl]-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea

1-[4-methyl-3-[methyl(2H-tetrazol-5-yl)amino]phenyl]-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea (PubChem CID 23277483) has the molecular formula C26H25N9O2 and a molecular weight of 495.55 g/mol. Its IUPAC name is 1-[4-methyl-3-[methyl(2H-tetrazol-5-yl)amino]phenyl]-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea.

Molecular Properties

Compound Name1-[4-methyl-3-[methyl(2H-tetrazol-5-yl)amino]phenyl]-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea
PubChem CID23277483
Molecular FormulaC26H25N9O2
Molecular Weight495.55 g/mol
Exact Mass495.21
IUPAC Name1-[4-methyl-3-[methyl(2H-tetrazol-5-yl)amino]phenyl]-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea
SMILESCc1ccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1N(C)c1nn[nH]n1
InChIInChI=1S/C26H25N9O2/c1-16-13-14-18(15-21(16)35(3)25-30-32-33-31-25)27-26(37)29-23-24(36)34(2)20-12-8-7-11-19(20)22(28-23)17-9-5-4-6-10-17/h4-15,23H,1-3H3,(H2,27,29,37)(H,30,31,32,33)
InChIKeyGSESSLUFFYEVQL-UHFFFAOYSA-N
XLogP3.24
TPSA131.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-[methyl(2H-tetrazol-5-yl)amino]phenyl]-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea?
The IUPAC name of 1-[4-methyl-3-[methyl(2H-tetrazol-5-yl)amino]phenyl]-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea (CID 23277483) is 1-[4-methyl-3-[methyl(2H-tetrazol-5-yl)amino]phenyl]-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea.
What is the SMILES notation for 1-[4-methyl-3-[methyl(2H-tetrazol-5-yl)amino]phenyl]-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea?
The canonical SMILES for 1-[4-methyl-3-[methyl(2H-tetrazol-5-yl)amino]phenyl]-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea is Cc1ccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1N(C)c1nn[nH]n1.
What is the InChIKey of 1-[4-methyl-3-[methyl(2H-tetrazol-5-yl)amino]phenyl]-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea?
The InChIKey is GSESSLUFFYEVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N9O2/c1-16-13-14-18(15-21(16)35(3)25-30-32-33-31-25)27-26(37)29-23-24(36)34(2)20-12-8-7-11-19(20)22(28-23)17-9-5-4-6-10-17/h4-15,23H,1-3H3,(H2,27,29,37)(H,30,31,32,33).
What are the key properties of 1-[4-methyl-3-[methyl(2H-tetrazol-5-yl)amino]phenyl]-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea?
1-[4-methyl-3-[methyl(2H-tetrazol-5-yl)amino]phenyl]-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea has a molecular weight of 495.55 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-[methyl(2H-tetrazol-5-yl)amino]phenyl]-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea is sourced from PubChem (CID 23277483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).