N,N-dimethyl-6-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,4-oxazepane-4-sulfonamide

C17H30N6O3S — CID 155506467

IUPACN,N-dimethyl-6-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,4-oxazepane-4-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCOCC(CN2CCCN(c3ncccn3)CC2)C1
InChIInChI=1S/C17H30N6O3S/c1-20(2)27(24,25)23-11-12-26-15-16(14-23)13-21-7-4-8-22(10-9-21)17-18-5-3-6-19-17/h3,5-6,16H,4,7-15H2,1-2H3
InChIKeyNMYKUEIKXJMLNE-UHFFFAOYSA-N
MW398.53 g/mol
LogP-0.26
Rot. Bonds5

About N,N-dimethyl-6-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,4-oxazepane-4-sulfonamide

N,N-dimethyl-6-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,4-oxazepane-4-sulfonamide (PubChem CID 155506467) has the molecular formula C17H30N6O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is N,N-dimethyl-6-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,4-oxazepane-4-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-6-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,4-oxazepane-4-sulfonamide
PubChem CID155506467
Molecular FormulaC17H30N6O3S
Molecular Weight398.53 g/mol
Exact Mass398.21
IUPAC NameN,N-dimethyl-6-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,4-oxazepane-4-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCOCC(CN2CCCN(c3ncccn3)CC2)C1
InChIInChI=1S/C17H30N6O3S/c1-20(2)27(24,25)23-11-12-26-15-16(14-23)13-21-7-4-8-22(10-9-21)17-18-5-3-6-19-17/h3,5-6,16H,4,7-15H2,1-2H3
InChIKeyNMYKUEIKXJMLNE-UHFFFAOYSA-N
XLogP-0.26
TPSA82.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-6-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,4-oxazepane-4-sulfonamide?
The IUPAC name of N,N-dimethyl-6-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,4-oxazepane-4-sulfonamide (CID 155506467) is N,N-dimethyl-6-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,4-oxazepane-4-sulfonamide.
What is the SMILES notation for N,N-dimethyl-6-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,4-oxazepane-4-sulfonamide?
The canonical SMILES for N,N-dimethyl-6-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,4-oxazepane-4-sulfonamide is CN(C)S(=O)(=O)N1CCOCC(CN2CCCN(c3ncccn3)CC2)C1.
What is the InChIKey of N,N-dimethyl-6-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,4-oxazepane-4-sulfonamide?
The InChIKey is NMYKUEIKXJMLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O3S/c1-20(2)27(24,25)23-11-12-26-15-16(14-23)13-21-7-4-8-22(10-9-21)17-18-5-3-6-19-17/h3,5-6,16H,4,7-15H2,1-2H3.
What are the key properties of N,N-dimethyl-6-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,4-oxazepane-4-sulfonamide?
N,N-dimethyl-6-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,4-oxazepane-4-sulfonamide has a molecular weight of 398.53 g/mol, XLogP of -0.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-6-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,4-oxazepane-4-sulfonamide is sourced from PubChem (CID 155506467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).