(6R)-N,N-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide

C14H25N5O3S — CID 124957197

IUPAC(6R)-N,N-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide
SMILESCN(C)C(=O)[C@@H]1CN(Cc2ccn(C)n2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C14H25N5O3S/c1-16(2)14(20)12-9-18(11-13-5-6-17(3)15-13)7-8-19(10-12)23(4,21)22/h5-6,12H,7-11H2,1-4H3/t12-/m1/s1
InChIKeyFXEBUNMVCGWZKQ-GFCCVEGCSA-N
MW343.45 g/mol
LogP-0.80
Rot. Bonds4

About (6R)-N,N-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide

(6R)-N,N-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide (PubChem CID 124957197) has the molecular formula C14H25N5O3S and a molecular weight of 343.45 g/mol. Its IUPAC name is (6R)-N,N-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6R)-N,N-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide
PubChem CID124957197
Molecular FormulaC14H25N5O3S
Molecular Weight343.45 g/mol
Exact Mass343.17
IUPAC Name(6R)-N,N-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide
SMILESCN(C)C(=O)[C@@H]1CN(Cc2ccn(C)n2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C14H25N5O3S/c1-16(2)14(20)12-9-18(11-13-5-6-17(3)15-13)7-8-19(10-12)23(4,21)22/h5-6,12H,7-11H2,1-4H3/t12-/m1/s1
InChIKeyFXEBUNMVCGWZKQ-GFCCVEGCSA-N
XLogP-0.80
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R)-N,N-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
The IUPAC name of (6R)-N,N-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide (CID 124957197) is (6R)-N,N-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6R)-N,N-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6R)-N,N-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide is CN(C)C(=O)[C@@H]1CN(Cc2ccn(C)n2)CCN(S(C)(=O)=O)C1.
What is the InChIKey of (6R)-N,N-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
The InChIKey is FXEBUNMVCGWZKQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H25N5O3S/c1-16(2)14(20)12-9-18(11-13-5-6-17(3)15-13)7-8-19(10-12)23(4,21)22/h5-6,12H,7-11H2,1-4H3/t12-/m1/s1.
What are the key properties of (6R)-N,N-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
(6R)-N,N-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide has a molecular weight of 343.45 g/mol, XLogP of -0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N,N-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 124957197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).