2-methylpropyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate

C18H29N3O4S2 — CID 140731594

IUPAC2-methylpropyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate
SMILESCC(C)COC(=O)NC(=O)C1CCSC1NC(=O)C1NC2CCCCC2S1
InChIInChI=1S/C18H29N3O4S2/c1-10(2)9-25-18(24)21-14(22)11-7-8-26-16(11)20-15(23)17-19-12-5-3-4-6-13(12)27-17/h10-13,16-17,19H,3-9H2,1-2H3,(H,20,23)(H,21,22,24)
InChIKeyUEEQYMIUUQLEOP-UHFFFAOYSA-N
MW415.58 g/mol
LogP2.06
Rot. Bonds5

About 2-methylpropyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate

2-methylpropyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate (PubChem CID 140731594) has the molecular formula C18H29N3O4S2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 2-methylpropyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate
PubChem CID140731594
Molecular FormulaC18H29N3O4S2
Molecular Weight415.58 g/mol
Exact Mass415.16
IUPAC Name2-methylpropyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate
SMILESCC(C)COC(=O)NC(=O)C1CCSC1NC(=O)C1NC2CCCCC2S1
InChIInChI=1S/C18H29N3O4S2/c1-10(2)9-25-18(24)21-14(22)11-7-8-26-16(11)20-15(23)17-19-12-5-3-4-6-13(12)27-17/h10-13,16-17,19H,3-9H2,1-2H3,(H,20,23)(H,21,22,24)
InChIKeyUEEQYMIUUQLEOP-UHFFFAOYSA-N
XLogP2.06
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate?
The IUPAC name of 2-methylpropyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate (CID 140731594) is 2-methylpropyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate is CC(C)COC(=O)NC(=O)C1CCSC1NC(=O)C1NC2CCCCC2S1.
What is the InChIKey of 2-methylpropyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate?
The InChIKey is UEEQYMIUUQLEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4S2/c1-10(2)9-25-18(24)21-14(22)11-7-8-26-16(11)20-15(23)17-19-12-5-3-4-6-13(12)27-17/h10-13,16-17,19H,3-9H2,1-2H3,(H,20,23)(H,21,22,24).
What are the key properties of 2-methylpropyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate?
2-methylpropyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate has a molecular weight of 415.58 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate is sourced from PubChem (CID 140731594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).