(4R,5R)-5-[(R)-1,3-dithian-2-yl(methoxy)methyl]-N,N,2,2-tetramethyl-1,3-dioxolane-4-carboxamide

C14H25NO4S2 — CID 139260468

IUPAC(4R,5R)-5-[(R)-1,3-dithian-2-yl(methoxy)methyl]-N,N,2,2-tetramethyl-1,3-dioxolane-4-carboxamide
SMILESCO[C@@H](C1SCCCS1)[C@@H]1OC(C)(C)O[C@H]1C(=O)N(C)C
InChIInChI=1S/C14H25NO4S2/c1-14(2)18-9(10(19-14)12(16)15(3)4)11(17-5)13-20-7-6-8-21-13/h9-11,13H,6-8H2,1-5H3/t9-,10-,11-/m1/s1
InChIKeyNHOSMZVYRWQIKH-GMTAPVOTSA-N
MW335.49 g/mol
LogP1.81
Rot. Bonds4

About (4R,5R)-5-[(R)-1,3-dithian-2-yl(methoxy)methyl]-N,N,2,2-tetramethyl-1,3-dioxolane-4-carboxamide

(4R,5R)-5-[(R)-1,3-dithian-2-yl(methoxy)methyl]-N,N,2,2-tetramethyl-1,3-dioxolane-4-carboxamide (PubChem CID 139260468) has the molecular formula C14H25NO4S2 and a molecular weight of 335.49 g/mol. Its IUPAC name is (4R,5R)-5-[(R)-1,3-dithian-2-yl(methoxy)methyl]-N,N,2,2-tetramethyl-1,3-dioxolane-4-carboxamide.

Molecular Properties

Compound Name(4R,5R)-5-[(R)-1,3-dithian-2-yl(methoxy)methyl]-N,N,2,2-tetramethyl-1,3-dioxolane-4-carboxamide
PubChem CID139260468
Molecular FormulaC14H25NO4S2
Molecular Weight335.49 g/mol
Exact Mass335.12
IUPAC Name(4R,5R)-5-[(R)-1,3-dithian-2-yl(methoxy)methyl]-N,N,2,2-tetramethyl-1,3-dioxolane-4-carboxamide
SMILESCO[C@@H](C1SCCCS1)[C@@H]1OC(C)(C)O[C@H]1C(=O)N(C)C
InChIInChI=1S/C14H25NO4S2/c1-14(2)18-9(10(19-14)12(16)15(3)4)11(17-5)13-20-7-6-8-21-13/h9-11,13H,6-8H2,1-5H3/t9-,10-,11-/m1/s1
InChIKeyNHOSMZVYRWQIKH-GMTAPVOTSA-N
XLogP1.81
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-1-[(4R,5R)-5-[(R)-1,3-dithian-2-yl(methoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-en-1-one
CID 139260466
(4S,5R)-5-[(1S)-1-hydroxyprop-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide
CID 164675424
(4R,5S)-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide
CID 139260459
(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[(4S,5R)-5-[(R)-1,3-dithian-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 134937196
(1R)-1-[(4R,5R)-5-[(1R)-2-(1,3-dithian-2-yl)-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 10404886
(2R,3S)-N,N-dimethyl-3-[(1R)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]oxirane-2-carboxamide
CID 23729632
N-methoxy-N-methyl-1,3-dithiane-2-carboxamide
CID 53309195
(4R,5S)-5-[(1R)-1-hydroxy-6-phenylmethoxyhexyl]-N,N,2,2-tetramethyl-1,3-dioxolane-4-carboxamide
CID 51041885
(1R)-1-[(4S,5R)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 124541778
trans-(1R,3R)-1-N,1-N,3-N,3-N,2,2-hexamethyl-5-propan-2-ylcyclohexane-1,3-dicarboxamide
CID 131998414
tert-butyl-[[(4R,5S,6R)-6-[(1S)-1-(1,3-dithian-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methoxy]-diphenylsilane
CID 11421408
N-[(R)-(2-deuterio-1,3-dithian-2-yl)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]acetamide
CID 134972675

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[(R)-1,3-dithian-2-yl(methoxy)methyl]-N,N,2,2-tetramethyl-1,3-dioxolane-4-carboxamide?
The IUPAC name of (4R,5R)-5-[(R)-1,3-dithian-2-yl(methoxy)methyl]-N,N,2,2-tetramethyl-1,3-dioxolane-4-carboxamide (CID 139260468) is (4R,5R)-5-[(R)-1,3-dithian-2-yl(methoxy)methyl]-N,N,2,2-tetramethyl-1,3-dioxolane-4-carboxamide.
What is the SMILES notation for (4R,5R)-5-[(R)-1,3-dithian-2-yl(methoxy)methyl]-N,N,2,2-tetramethyl-1,3-dioxolane-4-carboxamide?
The canonical SMILES for (4R,5R)-5-[(R)-1,3-dithian-2-yl(methoxy)methyl]-N,N,2,2-tetramethyl-1,3-dioxolane-4-carboxamide is CO[C@@H](C1SCCCS1)[C@@H]1OC(C)(C)O[C@H]1C(=O)N(C)C.
What is the InChIKey of (4R,5R)-5-[(R)-1,3-dithian-2-yl(methoxy)methyl]-N,N,2,2-tetramethyl-1,3-dioxolane-4-carboxamide?
The InChIKey is NHOSMZVYRWQIKH-GMTAPVOTSA-N. The full InChI is InChI=1S/C14H25NO4S2/c1-14(2)18-9(10(19-14)12(16)15(3)4)11(17-5)13-20-7-6-8-21-13/h9-11,13H,6-8H2,1-5H3/t9-,10-,11-/m1/s1.
What are the key properties of (4R,5R)-5-[(R)-1,3-dithian-2-yl(methoxy)methyl]-N,N,2,2-tetramethyl-1,3-dioxolane-4-carboxamide?
(4R,5R)-5-[(R)-1,3-dithian-2-yl(methoxy)methyl]-N,N,2,2-tetramethyl-1,3-dioxolane-4-carboxamide has a molecular weight of 335.49 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[(R)-1,3-dithian-2-yl(methoxy)methyl]-N,N,2,2-tetramethyl-1,3-dioxolane-4-carboxamide is sourced from PubChem (CID 139260468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).