N-[6-[2-[[(2S)-oxolan-2-yl]methoxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

C21H22N4O3S — CID 170674799

IUPACN-[6-[2-[[(2S)-oxolan-2-yl]methoxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1nc2ccc(-c3cnc(COC[C@@H]4CCCO4)nc3)cc2s1)C1CC1
InChIInChI=1S/C21H22N4O3S/c26-20(13-3-4-13)25-21-24-17-6-5-14(8-18(17)29-21)15-9-22-19(23-10-15)12-27-11-16-2-1-7-28-16/h5-6,8-10,13,16H,1-4,7,11-12H2,(H,24,25,26)/t16-/m0/s1
InChIKeyPOUFVWURJIJHOJ-INIZCTEOSA-N
MW410.50 g/mol
LogP3.80
Rot. Bonds7

About N-[6-[2-[[(2S)-oxolan-2-yl]methoxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

N-[6-[2-[[(2S)-oxolan-2-yl]methoxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (PubChem CID 170674799) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[6-[2-[[(2S)-oxolan-2-yl]methoxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[2-[[(2S)-oxolan-2-yl]methoxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
PubChem CID170674799
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-[6-[2-[[(2S)-oxolan-2-yl]methoxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1nc2ccc(-c3cnc(COC[C@@H]4CCCO4)nc3)cc2s1)C1CC1
InChIInChI=1S/C21H22N4O3S/c26-20(13-3-4-13)25-21-24-17-6-5-14(8-18(17)29-21)15-9-22-19(23-10-15)12-27-11-16-2-1-7-28-16/h5-6,8-10,13,16H,1-4,7,11-12H2,(H,24,25,26)/t16-/m0/s1
InChIKeyPOUFVWURJIJHOJ-INIZCTEOSA-N
XLogP3.80
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[6-[2-[[(2S)-oxolan-2-yl]methoxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide 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 N-[6-[2-[[(2S)-oxolan-2-yl]methoxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[2-[[(2S)-oxolan-2-yl]methoxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (CID 170674799) is N-[6-[2-[[(2S)-oxolan-2-yl]methoxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[2-[[(2S)-oxolan-2-yl]methoxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[2-[[(2S)-oxolan-2-yl]methoxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is O=C(Nc1nc2ccc(-c3cnc(COC[C@@H]4CCCO4)nc3)cc2s1)C1CC1.
What is the InChIKey of N-[6-[2-[[(2S)-oxolan-2-yl]methoxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is POUFVWURJIJHOJ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N4O3S/c26-20(13-3-4-13)25-21-24-17-6-5-14(8-18(17)29-21)15-9-22-19(23-10-15)12-27-11-16-2-1-7-28-16/h5-6,8-10,13,16H,1-4,7,11-12H2,(H,24,25,26)/t16-/m0/s1.
What are the key properties of N-[6-[2-[[(2S)-oxolan-2-yl]methoxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
N-[6-[2-[[(2S)-oxolan-2-yl]methoxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 410.50 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[[(2S)-oxolan-2-yl]methoxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 170674799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).