N-(4-aminocyclohexyl)-1-(3-methoxybenzoyl)-3-methylsulfonyl-1,3-diazinane-2-carboxamide

C20H30N4O5S — CID 23769733

IUPACN-(4-aminocyclohexyl)-1-(3-methoxybenzoyl)-3-methylsulfonyl-1,3-diazinane-2-carboxamide
SMILESCOc1cccc(C(=O)N2CCCN(S(C)(=O)=O)C2C(=O)NC2CCC(N)CC2)c1
InChIInChI=1S/C20H30N4O5S/c1-29-17-6-3-5-14(13-17)20(26)23-11-4-12-24(30(2,27)28)19(23)18(25)22-16-9-7-15(21)8-10-16/h3,5-6,13,15-16,19H,4,7-12,21H2,1-2H3,(H,22,25)
InChIKeyVFJPHCRBGRMBOK-UHFFFAOYSA-N
MW438.55 g/mol
LogP0.51
Rot. Bonds5

About N-(4-aminocyclohexyl)-1-(3-methoxybenzoyl)-3-methylsulfonyl-1,3-diazinane-2-carboxamide

N-(4-aminocyclohexyl)-1-(3-methoxybenzoyl)-3-methylsulfonyl-1,3-diazinane-2-carboxamide (PubChem CID 23769733) has the molecular formula C20H30N4O5S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-1-(3-methoxybenzoyl)-3-methylsulfonyl-1,3-diazinane-2-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-1-(3-methoxybenzoyl)-3-methylsulfonyl-1,3-diazinane-2-carboxamide
PubChem CID23769733
Molecular FormulaC20H30N4O5S
Molecular Weight438.55 g/mol
Exact Mass438.19
IUPAC NameN-(4-aminocyclohexyl)-1-(3-methoxybenzoyl)-3-methylsulfonyl-1,3-diazinane-2-carboxamide
SMILESCOc1cccc(C(=O)N2CCCN(S(C)(=O)=O)C2C(=O)NC2CCC(N)CC2)c1
InChIInChI=1S/C20H30N4O5S/c1-29-17-6-3-5-14(13-17)20(26)23-11-4-12-24(30(2,27)28)19(23)18(25)22-16-9-7-15(21)8-10-16/h3,5-6,13,15-16,19H,4,7-12,21H2,1-2H3,(H,22,25)
InChIKeyVFJPHCRBGRMBOK-UHFFFAOYSA-N
XLogP0.51
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-1-(3-methoxybenzoyl)-3-methylsulfonyl-1,3-diazinane-2-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-1-(3-methoxybenzoyl)-3-methylsulfonyl-1,3-diazinane-2-carboxamide (CID 23769733) is N-(4-aminocyclohexyl)-1-(3-methoxybenzoyl)-3-methylsulfonyl-1,3-diazinane-2-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-1-(3-methoxybenzoyl)-3-methylsulfonyl-1,3-diazinane-2-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-1-(3-methoxybenzoyl)-3-methylsulfonyl-1,3-diazinane-2-carboxamide is COc1cccc(C(=O)N2CCCN(S(C)(=O)=O)C2C(=O)NC2CCC(N)CC2)c1.
What is the InChIKey of N-(4-aminocyclohexyl)-1-(3-methoxybenzoyl)-3-methylsulfonyl-1,3-diazinane-2-carboxamide?
The InChIKey is VFJPHCRBGRMBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O5S/c1-29-17-6-3-5-14(13-17)20(26)23-11-4-12-24(30(2,27)28)19(23)18(25)22-16-9-7-15(21)8-10-16/h3,5-6,13,15-16,19H,4,7-12,21H2,1-2H3,(H,22,25).
What are the key properties of N-(4-aminocyclohexyl)-1-(3-methoxybenzoyl)-3-methylsulfonyl-1,3-diazinane-2-carboxamide?
N-(4-aminocyclohexyl)-1-(3-methoxybenzoyl)-3-methylsulfonyl-1,3-diazinane-2-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-1-(3-methoxybenzoyl)-3-methylsulfonyl-1,3-diazinane-2-carboxamide is sourced from PubChem (CID 23769733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).