propan-2-yl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonylamino)thiolane-3-carbonyl]carbamate

C16H27N5O4S — CID 140731555

IUPACpropan-2-yl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonylamino)thiolane-3-carbonyl]carbamate
SMILESCC(C)OC(=O)NC(=O)C1CCSC1NC(=O)C1CCC2NNNC2C1
InChIInChI=1S/C16H27N5O4S/c1-8(2)25-16(24)18-14(23)10-5-6-26-15(10)17-13(22)9-3-4-11-12(7-9)20-21-19-11/h8-12,15,19-21H,3-7H2,1-2H3,(H,17,22)(H,18,23,24)
InChIKeyBVKWQAWBMYHHPF-UHFFFAOYSA-N
MW385.49 g/mol
LogP-0.01
Rot. Bonds4

About propan-2-yl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonylamino)thiolane-3-carbonyl]carbamate

propan-2-yl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonylamino)thiolane-3-carbonyl]carbamate (PubChem CID 140731555) has the molecular formula C16H27N5O4S and a molecular weight of 385.49 g/mol. Its IUPAC name is propan-2-yl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonylamino)thiolane-3-carbonyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonylamino)thiolane-3-carbonyl]carbamate
PubChem CID140731555
Molecular FormulaC16H27N5O4S
Molecular Weight385.49 g/mol
Exact Mass385.18
IUPAC Namepropan-2-yl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonylamino)thiolane-3-carbonyl]carbamate
SMILESCC(C)OC(=O)NC(=O)C1CCSC1NC(=O)C1CCC2NNNC2C1
InChIInChI=1S/C16H27N5O4S/c1-8(2)25-16(24)18-14(23)10-5-6-26-15(10)17-13(22)9-3-4-11-12(7-9)20-21-19-11/h8-12,15,19-21H,3-7H2,1-2H3,(H,17,22)(H,18,23,24)
InChIKeyBVKWQAWBMYHHPF-UHFFFAOYSA-N
XLogP-0.01
TPSA120.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 5-0.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze propan-2-yl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonylamino)thiolane-3-carbonyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine-6-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123875242
propan-2-yl N-[2-(1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123922052
propan-2-yl N-[2-[(6-cyano-1,2,3a,4,5,6,7,7a-octahydro-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)amino]thiolane-3-carbonyl]carbamate
CID 123250513
propan-2-yl N-[2-(1,2,3,4-tetrahydroquinoxaline-6-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123376492
ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine-6-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123917363
ethyl N-[2-[[3-(trifluoromethyl)cyclopentanecarbonyl]amino]thiolane-3-carbonyl]carbamate
CID 140731532
propan-2-yl N-[2-[(7-chloro-1,2,3,4-tetrahydroquinoline-4-carbonyl)amino]thiolane-3-carbonyl]carbamate
CID 123689277
2-methylpropyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate
CID 140731594
2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carbonylamino)-N-(5-propan-2-yl-1,3,4-oxadiazolidin-2-yl)thiolane-3-carboxamide
CID 140731592
methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate
CID 140731564
propan-2-yl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)-5-fluorothiolane-3-carbonyl]carbamate
CID 123231016
propan-2-yl N-[2-(1,3-dihydro-2,1,3-benzoxadiazole-5-carbonylamino)-5-[2-[[2-(1,3-dihydro-2,1,3-benzoxadiazole-5-carbonylamino)thiolane-3-carbonyl]carbamoyloxy]ethyl]thiolane-3-carbonyl]carbamate
CID 123521591

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonylamino)thiolane-3-carbonyl]carbamate?
The IUPAC name of propan-2-yl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonylamino)thiolane-3-carbonyl]carbamate (CID 140731555) is propan-2-yl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonylamino)thiolane-3-carbonyl]carbamate.
What is the SMILES notation for propan-2-yl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonylamino)thiolane-3-carbonyl]carbamate?
The canonical SMILES for propan-2-yl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonylamino)thiolane-3-carbonyl]carbamate is CC(C)OC(=O)NC(=O)C1CCSC1NC(=O)C1CCC2NNNC2C1.
What is the InChIKey of propan-2-yl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonylamino)thiolane-3-carbonyl]carbamate?
The InChIKey is BVKWQAWBMYHHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O4S/c1-8(2)25-16(24)18-14(23)10-5-6-26-15(10)17-13(22)9-3-4-11-12(7-9)20-21-19-11/h8-12,15,19-21H,3-7H2,1-2H3,(H,17,22)(H,18,23,24).
What are the key properties of propan-2-yl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonylamino)thiolane-3-carbonyl]carbamate?
propan-2-yl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonylamino)thiolane-3-carbonyl]carbamate has a molecular weight of 385.49 g/mol, XLogP of -0.01, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonylamino)thiolane-3-carbonyl]carbamate is sourced from PubChem (CID 140731555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).