N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-methyl-2-propyl-1,3-thiazole-5-carboxamide;hydrochloride

C21H31ClN4O2S — CID 3039480

IUPACN-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-methyl-2-propyl-1,3-thiazole-5-carboxamide;hydrochloride
SMILESCCCc1ncc(C(=O)N(C)CCN2CCN(c3ccccc3OC)CC2)s1.Cl
InChIInChI=1S/C21H30N4O2S.ClH/c1-4-7-20-22-16-19(28-20)21(26)23(2)10-11-24-12-14-25(15-13-24)17-8-5-6-9-18(17)27-3;/h5-6,8-9,16H,4,7,10-15H2,1-3H3;1H
InChIKeyURKHADQCOZTXBH-UHFFFAOYSA-N
MW439.03 g/mol
LogP3.42
Rot. Bonds8

About N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-methyl-2-propyl-1,3-thiazole-5-carboxamide;hydrochloride

N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-methyl-2-propyl-1,3-thiazole-5-carboxamide;hydrochloride (PubChem CID 3039480) has the molecular formula C21H31ClN4O2S and a molecular weight of 439.03 g/mol. Its IUPAC name is N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-methyl-2-propyl-1,3-thiazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-methyl-2-propyl-1,3-thiazole-5-carboxamide;hydrochloride
PubChem CID3039480
Molecular FormulaC21H31ClN4O2S
Molecular Weight439.03 g/mol
Exact Mass438.19
IUPAC NameN-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-methyl-2-propyl-1,3-thiazole-5-carboxamide;hydrochloride
SMILESCCCc1ncc(C(=O)N(C)CCN2CCN(c3ccccc3OC)CC2)s1.Cl
InChIInChI=1S/C21H30N4O2S.ClH/c1-4-7-20-22-16-19(28-20)21(26)23(2)10-11-24-12-14-25(15-13-24)17-8-5-6-9-18(17)27-3;/h5-6,8-9,16H,4,7,10-15H2,1-3H3;1H
InChIKeyURKHADQCOZTXBH-UHFFFAOYSA-N
XLogP3.42
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.03
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-methyl-2-propyl-1,3-thiazole-5-carboxamide;hydrochloride?
The IUPAC name of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-methyl-2-propyl-1,3-thiazole-5-carboxamide;hydrochloride (CID 3039480) is N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-methyl-2-propyl-1,3-thiazole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-methyl-2-propyl-1,3-thiazole-5-carboxamide;hydrochloride?
The canonical SMILES for N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-methyl-2-propyl-1,3-thiazole-5-carboxamide;hydrochloride is CCCc1ncc(C(=O)N(C)CCN2CCN(c3ccccc3OC)CC2)s1.Cl.
What is the InChIKey of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-methyl-2-propyl-1,3-thiazole-5-carboxamide;hydrochloride?
The InChIKey is URKHADQCOZTXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S.ClH/c1-4-7-20-22-16-19(28-20)21(26)23(2)10-11-24-12-14-25(15-13-24)17-8-5-6-9-18(17)27-3;/h5-6,8-9,16H,4,7,10-15H2,1-3H3;1H.
What are the key properties of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-methyl-2-propyl-1,3-thiazole-5-carboxamide;hydrochloride?
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-methyl-2-propyl-1,3-thiazole-5-carboxamide;hydrochloride has a molecular weight of 439.03 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-methyl-2-propyl-1,3-thiazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 3039480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).