N,N-dimethyl-1-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane-6-carboxamide

C14H23N3O3S2 — CID 118740268

IUPACN,N-dimethyl-1-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane-6-carboxamide
SMILESCN(C)C(=O)C1CN(Cc2cccs2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C14H23N3O3S2/c1-15(2)14(18)12-9-16(11-13-5-4-8-21-13)6-7-17(10-12)22(3,19)20/h4-5,8,12H,6-7,9-11H2,1-3H3
InChIKeyPJLUMESDFQABAY-UHFFFAOYSA-N
MW345.49 g/mol
LogP0.53
Rot. Bonds4

About N,N-dimethyl-1-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane-6-carboxamide

N,N-dimethyl-1-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane-6-carboxamide (PubChem CID 118740268) has the molecular formula C14H23N3O3S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is N,N-dimethyl-1-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-1-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane-6-carboxamide
PubChem CID118740268
Molecular FormulaC14H23N3O3S2
Molecular Weight345.49 g/mol
Exact Mass345.12
IUPAC NameN,N-dimethyl-1-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane-6-carboxamide
SMILESCN(C)C(=O)C1CN(Cc2cccs2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C14H23N3O3S2/c1-15(2)14(18)12-9-16(11-13-5-4-8-21-13)6-7-17(10-12)22(3,19)20/h4-5,8,12H,6-7,9-11H2,1-3H3
InChIKeyPJLUMESDFQABAY-UHFFFAOYSA-N
XLogP0.53
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane-6-carboxamide?
The IUPAC name of N,N-dimethyl-1-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane-6-carboxamide (CID 118740268) is N,N-dimethyl-1-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane-6-carboxamide.
What is the SMILES notation for N,N-dimethyl-1-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane-6-carboxamide?
The canonical SMILES for N,N-dimethyl-1-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane-6-carboxamide is CN(C)C(=O)C1CN(Cc2cccs2)CCN(S(C)(=O)=O)C1.
What is the InChIKey of N,N-dimethyl-1-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane-6-carboxamide?
The InChIKey is PJLUMESDFQABAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S2/c1-15(2)14(18)12-9-16(11-13-5-4-8-21-13)6-7-17(10-12)22(3,19)20/h4-5,8,12H,6-7,9-11H2,1-3H3.
What are the key properties of N,N-dimethyl-1-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane-6-carboxamide?
N,N-dimethyl-1-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane-6-carboxamide has a molecular weight of 345.49 g/mol, XLogP of 0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 118740268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).