(2S)-4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C23H27N5O5S — CID 40821039

IUPAC(2S)-4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCn1c(CN2C[C@@H](C(N)=O)Oc3ccccc32)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C23H27N5O5S/c1-2-28-18-8-7-16(34(30,31)27-9-11-32-12-10-27)13-17(18)25-22(28)15-26-14-21(23(24)29)33-20-6-4-3-5-19(20)26/h3-8,13,21H,2,9-12,14-15H2,1H3,(H2,24,29)/t21-/m0/s1
InChIKeyZLJZNHCLCGQTFJ-NRFANRHFSA-N
MW485.57 g/mol
LogP1.33
Rot. Bonds6

About (2S)-4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 40821039) has the molecular formula C23H27N5O5S and a molecular weight of 485.57 g/mol. Its IUPAC name is (2S)-4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID40821039
Molecular FormulaC23H27N5O5S
Molecular Weight485.57 g/mol
Exact Mass485.17
IUPAC Name(2S)-4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCn1c(CN2C[C@@H](C(N)=O)Oc3ccccc32)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C23H27N5O5S/c1-2-28-18-8-7-16(34(30,31)27-9-11-32-12-10-27)13-17(18)25-22(28)15-26-14-21(23(24)29)33-20-6-4-3-5-19(20)26/h3-8,13,21H,2,9-12,14-15H2,1H3,(H2,24,29)/t21-/m0/s1
InChIKeyZLJZNHCLCGQTFJ-NRFANRHFSA-N
XLogP1.33
TPSA119.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 40821041
N-ethyl-3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)-N-phenylpropanamide
CID 39753156
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-methylpropanoate
CID 7765982
2-O-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504834
4-[2-[[2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 55839475
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate
CID 42029220
N-cyclopentyl-N-ethyl-3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanamide
CID 55587643
N-cyclopropyl-3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)-N-(3-methylbutyl)propanamide
CID 55572247
1-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]piperidine-2-carboxamide
CID 42914016
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-amino-3-chlorobenzoate
CID 24531252
3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)-N-pentan-3-ylpropanamide
CID 24680180
N-(dicyclopropylmethyl)-3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanamide
CID 24620700

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 40821039) is (2S)-4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCn1c(CN2C[C@@H](C(N)=O)Oc3ccccc32)nc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of (2S)-4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is ZLJZNHCLCGQTFJ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27N5O5S/c1-2-28-18-8-7-16(34(30,31)27-9-11-32-12-10-27)13-17(18)25-22(28)15-26-14-21(23(24)29)33-20-6-4-3-5-19(20)26/h3-8,13,21H,2,9-12,14-15H2,1H3,(H2,24,29)/t21-/m0/s1.
What are the key properties of (2S)-4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 485.57 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 40821039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).