2-[(1S)-1-(cyclopropanecarbonylamino)-2-phenylethyl]-N-pyridin-2-yl-1,3-thiazole-4-carboxamide

C21H20N4O2S — CID 171915344

IUPAC2-[(1S)-1-(cyclopropanecarbonylamino)-2-phenylethyl]-N-pyridin-2-yl-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccn1)c1csc([C@H](Cc2ccccc2)NC(=O)C2CC2)n1
InChIInChI=1S/C21H20N4O2S/c26-19(15-9-10-15)23-16(12-14-6-2-1-3-7-14)21-24-17(13-28-21)20(27)25-18-8-4-5-11-22-18/h1-8,11,13,15-16H,9-10,12H2,(H,23,26)(H,22,25,27)/t16-/m0/s1
InChIKeyAKLHVOPSBMAOKZ-INIZCTEOSA-N
MW392.48 g/mol
LogP3.60
Rot. Bonds7

About 2-[(1S)-1-(cyclopropanecarbonylamino)-2-phenylethyl]-N-pyridin-2-yl-1,3-thiazole-4-carboxamide

2-[(1S)-1-(cyclopropanecarbonylamino)-2-phenylethyl]-N-pyridin-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 171915344) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-[(1S)-1-(cyclopropanecarbonylamino)-2-phenylethyl]-N-pyridin-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(1S)-1-(cyclopropanecarbonylamino)-2-phenylethyl]-N-pyridin-2-yl-1,3-thiazole-4-carboxamide
PubChem CID171915344
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name2-[(1S)-1-(cyclopropanecarbonylamino)-2-phenylethyl]-N-pyridin-2-yl-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccn1)c1csc([C@H](Cc2ccccc2)NC(=O)C2CC2)n1
InChIInChI=1S/C21H20N4O2S/c26-19(15-9-10-15)23-16(12-14-6-2-1-3-7-14)21-24-17(13-28-21)20(27)25-18-8-4-5-11-22-18/h1-8,11,13,15-16H,9-10,12H2,(H,23,26)(H,22,25,27)/t16-/m0/s1
InChIKeyAKLHVOPSBMAOKZ-INIZCTEOSA-N
XLogP3.60
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(cyclopropanecarbonylamino)-2-phenylethyl]-N-pyridin-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(1S)-1-(cyclopropanecarbonylamino)-2-phenylethyl]-N-pyridin-2-yl-1,3-thiazole-4-carboxamide (CID 171915344) is 2-[(1S)-1-(cyclopropanecarbonylamino)-2-phenylethyl]-N-pyridin-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(1S)-1-(cyclopropanecarbonylamino)-2-phenylethyl]-N-pyridin-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(1S)-1-(cyclopropanecarbonylamino)-2-phenylethyl]-N-pyridin-2-yl-1,3-thiazole-4-carboxamide is O=C(Nc1ccccn1)c1csc([C@H](Cc2ccccc2)NC(=O)C2CC2)n1.
What is the InChIKey of 2-[(1S)-1-(cyclopropanecarbonylamino)-2-phenylethyl]-N-pyridin-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is AKLHVOPSBMAOKZ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20N4O2S/c26-19(15-9-10-15)23-16(12-14-6-2-1-3-7-14)21-24-17(13-28-21)20(27)25-18-8-4-5-11-22-18/h1-8,11,13,15-16H,9-10,12H2,(H,23,26)(H,22,25,27)/t16-/m0/s1.
What are the key properties of 2-[(1S)-1-(cyclopropanecarbonylamino)-2-phenylethyl]-N-pyridin-2-yl-1,3-thiazole-4-carboxamide?
2-[(1S)-1-(cyclopropanecarbonylamino)-2-phenylethyl]-N-pyridin-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 392.48 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(cyclopropanecarbonylamino)-2-phenylethyl]-N-pyridin-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 171915344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).