1-[2-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile

C23H27N3O2S — CID 121305867

IUPAC1-[2-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile
SMILESC[C@@H]1CC[C@@H](c2cc(C(C)(C)O)sn2)CN1C(=O)c1ccccc1C1(C#N)CC1
InChIInChI=1S/C23H27N3O2S/c1-15-8-9-16(19-12-20(29-25-19)22(2,3)28)13-26(15)21(27)17-6-4-5-7-18(17)23(14-24)10-11-23/h4-7,12,15-16,28H,8-11,13H2,1-3H3/t15-,16-/m1/s1
InChIKeyBOLIVFQLBGTMBL-HZPDHXFCSA-N
MW409.56 g/mol
LogP4.33
Rot. Bonds4

About 1-[2-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile

1-[2-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 121305867) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 1-[2-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile
PubChem CID121305867
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name1-[2-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile
SMILESC[C@@H]1CC[C@@H](c2cc(C(C)(C)O)sn2)CN1C(=O)c1ccccc1C1(C#N)CC1
InChIInChI=1S/C23H27N3O2S/c1-15-8-9-16(19-12-20(29-25-19)22(2,3)28)13-26(15)21(27)17-6-4-5-7-18(17)23(14-24)10-11-23/h4-7,12,15-16,28H,8-11,13H2,1-3H3/t15-,16-/m1/s1
InChIKeyBOLIVFQLBGTMBL-HZPDHXFCSA-N
XLogP4.33
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[2-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile (CID 121305867) is 1-[2-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[2-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[2-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile is C[C@@H]1CC[C@@H](c2cc(C(C)(C)O)sn2)CN1C(=O)c1ccccc1C1(C#N)CC1.
What is the InChIKey of 1-[2-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is BOLIVFQLBGTMBL-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-15-8-9-16(19-12-20(29-25-19)22(2,3)28)13-26(15)21(27)17-6-4-5-7-18(17)23(14-24)10-11-23/h4-7,12,15-16,28H,8-11,13H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of 1-[2-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile?
1-[2-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 409.56 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 121305867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).