methyl (1S)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxylate;(1S)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxylic acid

C31H38N4O6S2 — CID 161078073

IUPACmethyl (1S)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxylate;(1S)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxylic acid
SMILESCOC(=O)[C@H]1CC1CN1CCC(c2noc3ccsc23)CC1.O=C(O)[C@H]1CC1CN1CCC(c2noc3ccsc23)CC1
InChIInChI=1S/C16H20N2O3S.C15H18N2O3S/c1-20-16(19)12-8-11(12)9-18-5-2-10(3-6-18)14-15-13(21-17-14)4-7-22-15;18-15(19)11-7-10(11)8-17-4-1-9(2-5-17)13-14-12(20-16-13)3-6-21-14/h4,7,10-12H,2-3,5-6,8-9H2,1H3;3,6,9-11H,1-2,4-5,7-8H2,(H,18,19)/t11?,12-;10?,11-/m00/s1
InChIKeyUFNXDEIPFZHDPZ-BDDFGZGMSA-N
MW626.80 g/mol
LogP5.67
Rot. Bonds8

About methyl (1S)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxylate;(1S)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxylic acid

methyl (1S)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxylate;(1S)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 161078073) has the molecular formula C31H38N4O6S2 and a molecular weight of 626.80 g/mol. Its IUPAC name is methyl (1S)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxylate;(1S)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namemethyl (1S)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxylate;(1S)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxylic acid
PubChem CID161078073
Molecular FormulaC31H38N4O6S2
Molecular Weight626.80 g/mol
Exact Mass626.22
IUPAC Namemethyl (1S)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxylate;(1S)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxylic acid
SMILESCOC(=O)[C@H]1CC1CN1CCC(c2noc3ccsc23)CC1.O=C(O)[C@H]1CC1CN1CCC(c2noc3ccsc23)CC1
InChIInChI=1S/C16H20N2O3S.C15H18N2O3S/c1-20-16(19)12-8-11(12)9-18-5-2-10(3-6-18)14-15-13(21-17-14)4-7-22-15;18-15(19)11-7-10(11)8-17-4-1-9(2-5-17)13-14-12(20-16-13)3-6-21-14/h4,7,10-12H,2-3,5-6,8-9H2,1H3;3,6,9-11H,1-2,4-5,7-8H2,(H,18,19)/t11?,12-;10?,11-/m00/s1
InChIKeyUFNXDEIPFZHDPZ-BDDFGZGMSA-N
XLogP5.67
TPSA122.14 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500626.80
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl (1S)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxylate;(1S)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxylate;(1S)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of methyl (1S)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxylate;(1S)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxylic acid (CID 161078073) is methyl (1S)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxylate;(1S)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for methyl (1S)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxylate;(1S)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for methyl (1S)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxylate;(1S)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxylic acid is COC(=O)[C@H]1CC1CN1CCC(c2noc3ccsc23)CC1.O=C(O)[C@H]1CC1CN1CCC(c2noc3ccsc23)CC1.
What is the InChIKey of methyl (1S)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxylate;(1S)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is UFNXDEIPFZHDPZ-BDDFGZGMSA-N. The full InChI is InChI=1S/C16H20N2O3S.C15H18N2O3S/c1-20-16(19)12-8-11(12)9-18-5-2-10(3-6-18)14-15-13(21-17-14)4-7-22-15;18-15(19)11-7-10(11)8-17-4-1-9(2-5-17)13-14-12(20-16-13)3-6-21-14/h4,7,10-12H,2-3,5-6,8-9H2,1H3;3,6,9-11H,1-2,4-5,7-8H2,(H,18,19)/t11?,12-;10?,11-/m00/s1.
What are the key properties of methyl (1S)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxylate;(1S)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxylic acid?
methyl (1S)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxylate;(1S)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 626.80 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxylate;(1S)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 161078073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).