tert-butyl N-[(3R,4S,5S)-4-hydroxy-5-(1H-indazol-5-ylmethyl)-1,1-dioxothian-3-yl]carbamate

C18H25N3O5S — CID 57385532

IUPACtert-butyl N-[(3R,4S,5S)-4-hydroxy-5-(1H-indazol-5-ylmethyl)-1,1-dioxothian-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)C[C@@H](Cc2ccc3[nH]ncc3c2)[C@@H]1O
InChIInChI=1S/C18H25N3O5S/c1-18(2,3)26-17(23)20-15-10-27(24,25)9-13(16(15)22)7-11-4-5-14-12(6-11)8-19-21-14/h4-6,8,13,15-16,22H,7,9-10H2,1-3H3,(H,19,21)(H,20,23)/t13-,15+,16+/m1/s1
InChIKeyDOQOUIXVJFYIDD-KBMXLJTQSA-N
MW395.48 g/mol
LogP1.40
Rot. Bonds3

About tert-butyl N-[(3R,4S,5S)-4-hydroxy-5-(1H-indazol-5-ylmethyl)-1,1-dioxothian-3-yl]carbamate

tert-butyl N-[(3R,4S,5S)-4-hydroxy-5-(1H-indazol-5-ylmethyl)-1,1-dioxothian-3-yl]carbamate (PubChem CID 57385532) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S,5S)-4-hydroxy-5-(1H-indazol-5-ylmethyl)-1,1-dioxothian-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S,5S)-4-hydroxy-5-(1H-indazol-5-ylmethyl)-1,1-dioxothian-3-yl]carbamate
PubChem CID57385532
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Nametert-butyl N-[(3R,4S,5S)-4-hydroxy-5-(1H-indazol-5-ylmethyl)-1,1-dioxothian-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)C[C@@H](Cc2ccc3[nH]ncc3c2)[C@@H]1O
InChIInChI=1S/C18H25N3O5S/c1-18(2,3)26-17(23)20-15-10-27(24,25)9-13(16(15)22)7-11-4-5-14-12(6-11)8-19-21-14/h4-6,8,13,15-16,22H,7,9-10H2,1-3H3,(H,19,21)(H,20,23)/t13-,15+,16+/m1/s1
InChIKeyDOQOUIXVJFYIDD-KBMXLJTQSA-N
XLogP1.40
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(3R,4S,5S)-4-hydroxy-5-(1H-indazol-5-ylmethyl)-1,1-dioxothian-3-yl]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

tert-butyl N-(1H-indazol-5-ylmethyl)carbamate
CID 59462463
tert-butyl N-[(3R,4S,5S)-5-[[3-fluoro-5-(methoxymethyl)-4-nitrophenyl]methyl]-4-hydroxy-1,1-dioxothian-3-yl]carbamate
CID 131739117
tert-butyl N-[2,3-dihydroxy-3-(1H-indazol-5-yl)propyl]carbamate
CID 170832269
tert-butyl N-(6-bromo-1H-indazol-5-yl)carbamate
CID 118182563
N-[(4-tert-butylphenyl)methyl]-1H-indazole-5-carboxamide
CID 22933798
tert-butyl (2R)-2-(1H-indazole-5-carbonylamino)propanoate
CID 80999514
2-(1H-indazol-5-yl)acetic acid
CID 39103838
cyclobutyl N-[2-(1H-indazol-5-yl)ethyl]carbamate
CID 126835076
tert-butyl N-[(3S,4R)-3-hydroxy-1,1-dioxothian-4-yl]carbamate
CID 178017060
N-(1H-indazol-5-ylmethyl)propanamide
CID 165111571
1H-indazol-5-ylmethyl 1-methylcyclopropane-1-carboxylate
CID 167800300
N-(2,2-dimethylcyclopentyl)-2-(1H-indazol-5-yl)acetamide
CID 119037007

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S,5S)-4-hydroxy-5-(1H-indazol-5-ylmethyl)-1,1-dioxothian-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S,5S)-4-hydroxy-5-(1H-indazol-5-ylmethyl)-1,1-dioxothian-3-yl]carbamate (CID 57385532) is tert-butyl N-[(3R,4S,5S)-4-hydroxy-5-(1H-indazol-5-ylmethyl)-1,1-dioxothian-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S,5S)-4-hydroxy-5-(1H-indazol-5-ylmethyl)-1,1-dioxothian-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S,5S)-4-hydroxy-5-(1H-indazol-5-ylmethyl)-1,1-dioxothian-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)C[C@@H](Cc2ccc3[nH]ncc3c2)[C@@H]1O.
What is the InChIKey of tert-butyl N-[(3R,4S,5S)-4-hydroxy-5-(1H-indazol-5-ylmethyl)-1,1-dioxothian-3-yl]carbamate?
The InChIKey is DOQOUIXVJFYIDD-KBMXLJTQSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-18(2,3)26-17(23)20-15-10-27(24,25)9-13(16(15)22)7-11-4-5-14-12(6-11)8-19-21-14/h4-6,8,13,15-16,22H,7,9-10H2,1-3H3,(H,19,21)(H,20,23)/t13-,15+,16+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4S,5S)-4-hydroxy-5-(1H-indazol-5-ylmethyl)-1,1-dioxothian-3-yl]carbamate?
tert-butyl N-[(3R,4S,5S)-4-hydroxy-5-(1H-indazol-5-ylmethyl)-1,1-dioxothian-3-yl]carbamate has a molecular weight of 395.48 g/mol, XLogP of 1.40, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S,5S)-4-hydroxy-5-(1H-indazol-5-ylmethyl)-1,1-dioxothian-3-yl]carbamate is sourced from PubChem (CID 57385532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).