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

C25H25N5O5S — CID 174227244

IUPAC1-[(2-cyano-5-methyl-1H-indol-7-yl)sulfonyl]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]azetidine-2-carboxamide
SMILESCc1cc(S(=O)(=O)N2CCC2C(=O)Nc2ccc3c(c2)OCCN3C2COC2)c2[nH]c(C#N)cc2c1
InChIInChI=1S/C25H25N5O5S/c1-15-8-16-10-18(12-26)27-24(16)23(9-15)36(32,33)30-5-4-21(30)25(31)28-17-2-3-20-22(11-17)35-7-6-29(20)19-13-34-14-19/h2-3,8-11,19,21,27H,4-7,13-14H2,1H3,(H,28,31)
InChIKeyLMFJJZUYHISYJA-UHFFFAOYSA-N
MW507.57 g/mol
LogP2.35
Rot. Bonds5

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

1-[(2-cyano-5-methyl-1H-indol-7-yl)sulfonyl]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]azetidine-2-carboxamide (PubChem CID 174227244) has the molecular formula C25H25N5O5S and a molecular weight of 507.57 g/mol. Its IUPAC name is 1-[(2-cyano-5-methyl-1H-indol-7-yl)sulfonyl]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]azetidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2-cyano-5-methyl-1H-indol-7-yl)sulfonyl]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]azetidine-2-carboxamide
PubChem CID174227244
Molecular FormulaC25H25N5O5S
Molecular Weight507.57 g/mol
Exact Mass507.16
IUPAC Name1-[(2-cyano-5-methyl-1H-indol-7-yl)sulfonyl]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]azetidine-2-carboxamide
SMILESCc1cc(S(=O)(=O)N2CCC2C(=O)Nc2ccc3c(c2)OCCN3C2COC2)c2[nH]c(C#N)cc2c1
InChIInChI=1S/C25H25N5O5S/c1-15-8-16-10-18(12-26)27-24(16)23(9-15)36(32,33)30-5-4-21(30)25(31)28-17-2-3-20-22(11-17)35-7-6-29(20)19-13-34-14-19/h2-3,8-11,19,21,27H,4-7,13-14H2,1H3,(H,28,31)
InChIKeyLMFJJZUYHISYJA-UHFFFAOYSA-N
XLogP2.35
TPSA127.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyano-5-methyl-1H-indol-7-yl)sulfonyl]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]azetidine-2-carboxamide?
The IUPAC name of 1-[(2-cyano-5-methyl-1H-indol-7-yl)sulfonyl]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]azetidine-2-carboxamide (CID 174227244) is 1-[(2-cyano-5-methyl-1H-indol-7-yl)sulfonyl]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]azetidine-2-carboxamide.
What is the SMILES notation for 1-[(2-cyano-5-methyl-1H-indol-7-yl)sulfonyl]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]azetidine-2-carboxamide?
The canonical SMILES for 1-[(2-cyano-5-methyl-1H-indol-7-yl)sulfonyl]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]azetidine-2-carboxamide is Cc1cc(S(=O)(=O)N2CCC2C(=O)Nc2ccc3c(c2)OCCN3C2COC2)c2[nH]c(C#N)cc2c1.
What is the InChIKey of 1-[(2-cyano-5-methyl-1H-indol-7-yl)sulfonyl]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]azetidine-2-carboxamide?
The InChIKey is LMFJJZUYHISYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O5S/c1-15-8-16-10-18(12-26)27-24(16)23(9-15)36(32,33)30-5-4-21(30)25(31)28-17-2-3-20-22(11-17)35-7-6-29(20)19-13-34-14-19/h2-3,8-11,19,21,27H,4-7,13-14H2,1H3,(H,28,31).
What are the key properties of 1-[(2-cyano-5-methyl-1H-indol-7-yl)sulfonyl]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]azetidine-2-carboxamide?
1-[(2-cyano-5-methyl-1H-indol-7-yl)sulfonyl]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]azetidine-2-carboxamide has a molecular weight of 507.57 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyano-5-methyl-1H-indol-7-yl)sulfonyl]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]azetidine-2-carboxamide is sourced from PubChem (CID 174227244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).