(1R,6R)-4-[(5-tert-butyl-1,3-thiazol-2-yl)methyl]-6-methyl-1,4-thiazepane 1-oxide

C14H24N2OS2 — CID 124740942

IUPAC(1R,6R)-4-[(5-tert-butyl-1,3-thiazol-2-yl)methyl]-6-methyl-1,4-thiazepane 1-oxide
SMILESC[C@@H]1CN(Cc2ncc(C(C)(C)C)s2)CC[S@](=O)C1
InChIInChI=1S/C14H24N2OS2/c1-11-8-16(5-6-19(17)10-11)9-13-15-7-12(18-13)14(2,3)4/h7,11H,5-6,8-10H2,1-4H3/t11-,19+/m1/s1
InChIKeyVQIWKSKLQPIARW-WYRIXSBYSA-N
MW300.49 g/mol
LogP2.64
Rot. Bonds2

About (1R,6R)-4-[(5-tert-butyl-1,3-thiazol-2-yl)methyl]-6-methyl-1,4-thiazepane 1-oxide

(1R,6R)-4-[(5-tert-butyl-1,3-thiazol-2-yl)methyl]-6-methyl-1,4-thiazepane 1-oxide (PubChem CID 124740942) has the molecular formula C14H24N2OS2 and a molecular weight of 300.49 g/mol. Its IUPAC name is (1R,6R)-4-[(5-tert-butyl-1,3-thiazol-2-yl)methyl]-6-methyl-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name(1R,6R)-4-[(5-tert-butyl-1,3-thiazol-2-yl)methyl]-6-methyl-1,4-thiazepane 1-oxide
PubChem CID124740942
Molecular FormulaC14H24N2OS2
Molecular Weight300.49 g/mol
Exact Mass300.13
IUPAC Name(1R,6R)-4-[(5-tert-butyl-1,3-thiazol-2-yl)methyl]-6-methyl-1,4-thiazepane 1-oxide
SMILESC[C@@H]1CN(Cc2ncc(C(C)(C)C)s2)CC[S@](=O)C1
InChIInChI=1S/C14H24N2OS2/c1-11-8-16(5-6-19(17)10-11)9-13-15-7-12(18-13)14(2,3)4/h7,11H,5-6,8-10H2,1-4H3/t11-,19+/m1/s1
InChIKeyVQIWKSKLQPIARW-WYRIXSBYSA-N
XLogP2.64
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.49
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,6R)-4-[(5-tert-butyl-1,3-thiazol-2-yl)methyl]-6-methyl-1,4-thiazepane 1-oxide?
The IUPAC name of (1R,6R)-4-[(5-tert-butyl-1,3-thiazol-2-yl)methyl]-6-methyl-1,4-thiazepane 1-oxide (CID 124740942) is (1R,6R)-4-[(5-tert-butyl-1,3-thiazol-2-yl)methyl]-6-methyl-1,4-thiazepane 1-oxide.
What is the SMILES notation for (1R,6R)-4-[(5-tert-butyl-1,3-thiazol-2-yl)methyl]-6-methyl-1,4-thiazepane 1-oxide?
The canonical SMILES for (1R,6R)-4-[(5-tert-butyl-1,3-thiazol-2-yl)methyl]-6-methyl-1,4-thiazepane 1-oxide is C[C@@H]1CN(Cc2ncc(C(C)(C)C)s2)CC[S@](=O)C1.
What is the InChIKey of (1R,6R)-4-[(5-tert-butyl-1,3-thiazol-2-yl)methyl]-6-methyl-1,4-thiazepane 1-oxide?
The InChIKey is VQIWKSKLQPIARW-WYRIXSBYSA-N. The full InChI is InChI=1S/C14H24N2OS2/c1-11-8-16(5-6-19(17)10-11)9-13-15-7-12(18-13)14(2,3)4/h7,11H,5-6,8-10H2,1-4H3/t11-,19+/m1/s1.
What are the key properties of (1R,6R)-4-[(5-tert-butyl-1,3-thiazol-2-yl)methyl]-6-methyl-1,4-thiazepane 1-oxide?
(1R,6R)-4-[(5-tert-butyl-1,3-thiazol-2-yl)methyl]-6-methyl-1,4-thiazepane 1-oxide has a molecular weight of 300.49 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-4-[(5-tert-butyl-1,3-thiazol-2-yl)methyl]-6-methyl-1,4-thiazepane 1-oxide is sourced from PubChem (CID 124740942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).