(6S)-N,N-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide

C14H24N4O4S — CID 124944436

IUPAC(6S)-N,N-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide
SMILESCc1cc(CN2CCN(S(C)(=O)=O)C[C@@H](C(=O)N(C)C)C2)no1
InChIInChI=1S/C14H24N4O4S/c1-11-7-13(15-22-11)10-17-5-6-18(23(4,20)21)9-12(8-17)14(19)16(2)3/h7,12H,5-6,8-10H2,1-4H3/t12-/m0/s1
InChIKeyBJTINBLIZRGWDI-LBPRGKRZSA-N
MW344.44 g/mol
LogP-0.24
Rot. Bonds4

About (6S)-N,N-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide

(6S)-N,N-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide (PubChem CID 124944436) has the molecular formula C14H24N4O4S and a molecular weight of 344.44 g/mol. Its IUPAC name is (6S)-N,N-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6S)-N,N-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide
PubChem CID124944436
Molecular FormulaC14H24N4O4S
Molecular Weight344.44 g/mol
Exact Mass344.15
IUPAC Name(6S)-N,N-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide
SMILESCc1cc(CN2CCN(S(C)(=O)=O)C[C@@H](C(=O)N(C)C)C2)no1
InChIInChI=1S/C14H24N4O4S/c1-11-7-13(15-22-11)10-17-5-6-18(23(4,20)21)9-12(8-17)14(19)16(2)3/h7,12H,5-6,8-10H2,1-4H3/t12-/m0/s1
InChIKeyBJTINBLIZRGWDI-LBPRGKRZSA-N
XLogP-0.24
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-N,N-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
The IUPAC name of (6S)-N,N-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide (CID 124944436) is (6S)-N,N-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6S)-N,N-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6S)-N,N-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide is Cc1cc(CN2CCN(S(C)(=O)=O)C[C@@H](C(=O)N(C)C)C2)no1.
What is the InChIKey of (6S)-N,N-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
The InChIKey is BJTINBLIZRGWDI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H24N4O4S/c1-11-7-13(15-22-11)10-17-5-6-18(23(4,20)21)9-12(8-17)14(19)16(2)3/h7,12H,5-6,8-10H2,1-4H3/t12-/m0/s1.
What are the key properties of (6S)-N,N-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide?
(6S)-N,N-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide has a molecular weight of 344.44 g/mol, XLogP of -0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N,N-dimethyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 124944436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).