(2S)-N-(3,5-dichlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]propanamide

C19H24Cl2N4O4S — CID 41231745

IUPAC(2S)-N-(3,5-dichlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]propanamide
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN([C@@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C19H24Cl2N4O4S/c1-12-18(14(3)29-23-12)30(27,28)25-6-4-5-24(7-8-25)13(2)19(26)22-17-10-15(20)9-16(21)11-17/h9-11,13H,4-8H2,1-3H3,(H,22,26)/t13-/m0/s1
InChIKeyPLSOPTZIZAUOFP-ZDUSSCGKSA-N
MW475.40 g/mol
LogP3.32
Rot. Bonds5

About (2S)-N-(3,5-dichlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]propanamide

(2S)-N-(3,5-dichlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]propanamide (PubChem CID 41231745) has the molecular formula C19H24Cl2N4O4S and a molecular weight of 475.40 g/mol. Its IUPAC name is (2S)-N-(3,5-dichlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3,5-dichlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]propanamide
PubChem CID41231745
Molecular FormulaC19H24Cl2N4O4S
Molecular Weight475.40 g/mol
Exact Mass474.09
IUPAC Name(2S)-N-(3,5-dichlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]propanamide
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN([C@@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C19H24Cl2N4O4S/c1-12-18(14(3)29-23-12)30(27,28)25-6-4-5-24(7-8-25)13(2)19(26)22-17-10-15(20)9-16(21)11-17/h9-11,13H,4-8H2,1-3H3,(H,22,26)/t13-/m0/s1
InChIKeyPLSOPTZIZAUOFP-ZDUSSCGKSA-N
XLogP3.32
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-difluorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]propanamide
CID 24541311
(2S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]propanamide
CID 42502193
3,5-dimethyl-4-[(4-propan-2-yl-1,4-diazepan-1-yl)sulfonyl]-1,2-oxazole
CID 30038844
N-(3-chlorophenyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carboxamide
CID 41429999
(2S)-N-(3,5-dichlorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 2509327
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110812047
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-2-methylpropanamide
CID 110823350
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 110811197
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 51274962
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 3345472
methyl 2-(2-chlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]acetate
CID 24602989
2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]ethanone
CID 27733634

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,5-dichlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]propanamide?
The IUPAC name of (2S)-N-(3,5-dichlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]propanamide (CID 41231745) is (2S)-N-(3,5-dichlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(3,5-dichlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for (2S)-N-(3,5-dichlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]propanamide is Cc1noc(C)c1S(=O)(=O)N1CCCN([C@@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of (2S)-N-(3,5-dichlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]propanamide?
The InChIKey is PLSOPTZIZAUOFP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H24Cl2N4O4S/c1-12-18(14(3)29-23-12)30(27,28)25-6-4-5-24(7-8-25)13(2)19(26)22-17-10-15(20)9-16(21)11-17/h9-11,13H,4-8H2,1-3H3,(H,22,26)/t13-/m0/s1.
What are the key properties of (2S)-N-(3,5-dichlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]propanamide?
(2S)-N-(3,5-dichlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]propanamide has a molecular weight of 475.40 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,5-dichlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 41231745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).