2-[(2-cyano-5-methyl-1H-indol-7-yl)sulfonyl-methylamino]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide

C24H25N5O5S — CID 171442821

IUPAC2-[(2-cyano-5-methyl-1H-indol-7-yl)sulfonyl-methylamino]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide
SMILESCc1cc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)N(C2COC2)CCO3)c2[nH]c(C#N)cc2c1
InChIInChI=1S/C24H25N5O5S/c1-15-7-16-9-18(11-25)27-24(16)22(8-15)35(31,32)28(2)12-23(30)26-17-3-4-21-20(10-17)29(5-6-34-21)19-13-33-14-19/h3-4,7-10,19,27H,5-6,12-14H2,1-2H3,(H,26,30)
InChIKeyUNMNMCMKEBMLMX-UHFFFAOYSA-N
MW495.56 g/mol
LogP2.20
Rot. Bonds6

About 2-[(2-cyano-5-methyl-1H-indol-7-yl)sulfonyl-methylamino]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide

2-[(2-cyano-5-methyl-1H-indol-7-yl)sulfonyl-methylamino]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide (PubChem CID 171442821) has the molecular formula C24H25N5O5S and a molecular weight of 495.56 g/mol. Its IUPAC name is 2-[(2-cyano-5-methyl-1H-indol-7-yl)sulfonyl-methylamino]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide.

Molecular Properties

Compound Name2-[(2-cyano-5-methyl-1H-indol-7-yl)sulfonyl-methylamino]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide
PubChem CID171442821
Molecular FormulaC24H25N5O5S
Molecular Weight495.56 g/mol
Exact Mass495.16
IUPAC Name2-[(2-cyano-5-methyl-1H-indol-7-yl)sulfonyl-methylamino]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide
SMILESCc1cc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)N(C2COC2)CCO3)c2[nH]c(C#N)cc2c1
InChIInChI=1S/C24H25N5O5S/c1-15-7-16-9-18(11-25)27-24(16)22(8-15)35(31,32)28(2)12-23(30)26-17-3-4-21-20(10-17)29(5-6-34-21)19-13-33-14-19/h3-4,7-10,19,27H,5-6,12-14H2,1-2H3,(H,26,30)
InChIKeyUNMNMCMKEBMLMX-UHFFFAOYSA-N
XLogP2.20
TPSA127.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyano-5-methyl-1H-indol-7-yl)sulfonyl-methylamino]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide?
The IUPAC name of 2-[(2-cyano-5-methyl-1H-indol-7-yl)sulfonyl-methylamino]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide (CID 171442821) is 2-[(2-cyano-5-methyl-1H-indol-7-yl)sulfonyl-methylamino]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide.
What is the SMILES notation for 2-[(2-cyano-5-methyl-1H-indol-7-yl)sulfonyl-methylamino]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide?
The canonical SMILES for 2-[(2-cyano-5-methyl-1H-indol-7-yl)sulfonyl-methylamino]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide is Cc1cc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)N(C2COC2)CCO3)c2[nH]c(C#N)cc2c1.
What is the InChIKey of 2-[(2-cyano-5-methyl-1H-indol-7-yl)sulfonyl-methylamino]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide?
The InChIKey is UNMNMCMKEBMLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O5S/c1-15-7-16-9-18(11-25)27-24(16)22(8-15)35(31,32)28(2)12-23(30)26-17-3-4-21-20(10-17)29(5-6-34-21)19-13-33-14-19/h3-4,7-10,19,27H,5-6,12-14H2,1-2H3,(H,26,30).
What are the key properties of 2-[(2-cyano-5-methyl-1H-indol-7-yl)sulfonyl-methylamino]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide?
2-[(2-cyano-5-methyl-1H-indol-7-yl)sulfonyl-methylamino]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide has a molecular weight of 495.56 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyano-5-methyl-1H-indol-7-yl)sulfonyl-methylamino]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide is sourced from PubChem (CID 171442821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).