N-[(1S)-1-(2-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide

C17H22N4O2S — CID 94172083

IUPACN-[(1S)-1-(2-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
SMILESCOc1ccccc1[C@H](C)NC(=O)N1CCN(c2nccs2)CC1
InChIInChI=1S/C17H22N4O2S/c1-13(14-5-3-4-6-15(14)23-2)19-16(22)20-8-10-21(11-9-20)17-18-7-12-24-17/h3-7,12-13H,8-11H2,1-2H3,(H,19,22)/t13-/m0/s1
InChIKeyRQWVWFBBYGCJQG-ZDUSSCGKSA-N
MW346.46 g/mol
LogP2.74
Rot. Bonds4

About N-[(1S)-1-(2-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide

N-[(1S)-1-(2-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide (PubChem CID 94172083) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-[(1S)-1-(2-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
PubChem CID94172083
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameN-[(1S)-1-(2-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
SMILESCOc1ccccc1[C@H](C)NC(=O)N1CCN(c2nccs2)CC1
InChIInChI=1S/C17H22N4O2S/c1-13(14-5-3-4-6-15(14)23-2)19-16(22)20-8-10-21(11-9-20)17-18-7-12-24-17/h3-7,12-13H,8-11H2,1-2H3,(H,19,22)/t13-/m0/s1
InChIKeyRQWVWFBBYGCJQG-ZDUSSCGKSA-N
XLogP2.74
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide?
The IUPAC name of N-[(1S)-1-(2-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide (CID 94172083) is N-[(1S)-1-(2-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[(1S)-1-(2-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide is COc1ccccc1[C@H](C)NC(=O)N1CCN(c2nccs2)CC1.
What is the InChIKey of N-[(1S)-1-(2-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide?
The InChIKey is RQWVWFBBYGCJQG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-13(14-5-3-4-6-15(14)23-2)19-16(22)20-8-10-21(11-9-20)17-18-7-12-24-17/h3-7,12-13H,8-11H2,1-2H3,(H,19,22)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(2-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide?
N-[(1S)-1-(2-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide has a molecular weight of 346.46 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-methoxyphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide is sourced from PubChem (CID 94172083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).