(6S)-4-[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]-6-methyl-1,4-thiazepane 1,1-dioxide

C16H27N3O2S — CID 99797723

IUPAC(6S)-4-[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]-6-methyl-1,4-thiazepane 1,1-dioxide
SMILESCc1nc(N2CCS(=O)(=O)C[C@@H](C)C2)nc(C)c1CC(C)C
InChIInChI=1S/C16H27N3O2S/c1-11(2)8-15-13(4)17-16(18-14(15)5)19-6-7-22(20,21)10-12(3)9-19/h11-12H,6-10H2,1-5H3/t12-/m0/s1
InChIKeyMZNZMPJOXRSLGX-LBPRGKRZSA-N
MW325.48 g/mol
LogP2.16
Rot. Bonds3

About (6S)-4-[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]-6-methyl-1,4-thiazepane 1,1-dioxide

(6S)-4-[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]-6-methyl-1,4-thiazepane 1,1-dioxide (PubChem CID 99797723) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is (6S)-4-[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]-6-methyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name(6S)-4-[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]-6-methyl-1,4-thiazepane 1,1-dioxide
PubChem CID99797723
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Name(6S)-4-[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]-6-methyl-1,4-thiazepane 1,1-dioxide
SMILESCc1nc(N2CCS(=O)(=O)C[C@@H](C)C2)nc(C)c1CC(C)C
InChIInChI=1S/C16H27N3O2S/c1-11(2)8-15-13(4)17-16(18-14(15)5)19-6-7-22(20,21)10-12(3)9-19/h11-12H,6-10H2,1-5H3/t12-/m0/s1
InChIKeyMZNZMPJOXRSLGX-LBPRGKRZSA-N
XLogP2.16
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]-6-methyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of (6S)-4-[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]-6-methyl-1,4-thiazepane 1,1-dioxide (CID 99797723) is (6S)-4-[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]-6-methyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for (6S)-4-[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]-6-methyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for (6S)-4-[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]-6-methyl-1,4-thiazepane 1,1-dioxide is Cc1nc(N2CCS(=O)(=O)C[C@@H](C)C2)nc(C)c1CC(C)C.
What is the InChIKey of (6S)-4-[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]-6-methyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is MZNZMPJOXRSLGX-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-11(2)8-15-13(4)17-16(18-14(15)5)19-6-7-22(20,21)10-12(3)9-19/h11-12H,6-10H2,1-5H3/t12-/m0/s1.
What are the key properties of (6S)-4-[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]-6-methyl-1,4-thiazepane 1,1-dioxide?
(6S)-4-[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]-6-methyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 325.48 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]-6-methyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 99797723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).