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

C24H29N5O5S — CID 40821041

IUPAC(2S)-4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCn1c(CN2C[C@@H](C(=O)NC)Oc3ccccc32)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C24H29N5O5S/c1-3-29-19-9-8-17(35(31,32)28-10-12-33-13-11-28)14-18(19)26-23(29)16-27-15-22(24(30)25-2)34-21-7-5-4-6-20(21)27/h4-9,14,22H,3,10-13,15-16H2,1-2H3,(H,25,30)/t22-/m0/s1
InChIKeyGIIIFYLIEBNGGE-QFIPXVFZSA-N
MW499.59 g/mol
LogP1.59
Rot. Bonds6

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

(2S)-4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 40821041) has the molecular formula C24H29N5O5S and a molecular weight of 499.59 g/mol. Its IUPAC name is (2S)-4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID40821041
Molecular FormulaC24H29N5O5S
Molecular Weight499.59 g/mol
Exact Mass499.19
IUPAC Name(2S)-4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCn1c(CN2C[C@@H](C(=O)NC)Oc3ccccc32)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C24H29N5O5S/c1-3-29-19-9-8-17(35(31,32)28-10-12-33-13-11-28)14-18(19)26-23(29)16-27-15-22(24(30)25-2)34-21-7-5-4-6-20(21)27/h4-9,14,22H,3,10-13,15-16H2,1-2H3,(H,25,30)/t22-/m0/s1
InChIKeyGIIIFYLIEBNGGE-QFIPXVFZSA-N
XLogP1.59
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 40821039
N-ethyl-3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)-N-phenylpropanamide
CID 39753156
2-O-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504834
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-methylpropanoate
CID 7765982
4-[2-[[2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 55839475
3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)-N-pentan-3-ylpropanamide
CID 24680180
N-cyclopentyl-N-ethyl-3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanamide
CID 55587643
N-(dicyclopropylmethyl)-3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanamide
CID 24620700
N-cyclopropyl-3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)-N-(3-methylbutyl)propanamide
CID 55572247
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate
CID 42029220
N-(2-ethyl-6-methylphenyl)-3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanamide
CID 26086621
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-amino-3-chlorobenzoate
CID 24531252

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 40821041) is (2S)-4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl]-N-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]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCn1c(CN2C[C@@H](C(=O)NC)Oc3ccccc32)nc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of (2S)-4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is GIIIFYLIEBNGGE-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H29N5O5S/c1-3-29-19-9-8-17(35(31,32)28-10-12-33-13-11-28)14-18(19)26-23(29)16-27-15-22(24(30)25-2)34-21-7-5-4-6-20(21)27/h4-9,14,22H,3,10-13,15-16H2,1-2H3,(H,25,30)/t22-/m0/s1.
What are the key properties of (2S)-4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 499.59 g/mol, XLogP of 1.59, 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]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 40821041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).