N-[(3-chloro-4-methoxyphenyl)-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methyl]ethanamine

C16H19ClN2OS — CID 65027030

IUPACN-[(3-chloro-4-methoxyphenyl)-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(OC)c(Cl)c1)c1nc2c(s1)CCC2
InChIInChI=1S/C16H19ClN2OS/c1-3-18-15(10-7-8-13(20-2)11(17)9-10)16-19-12-5-4-6-14(12)21-16/h7-9,15,18H,3-6H2,1-2H3
InChIKeyYXNCZJZKHLTAKS-UHFFFAOYSA-N
MW322.86 g/mol
LogP3.99
Rot. Bonds5

About N-[(3-chloro-4-methoxyphenyl)-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methyl]ethanamine

N-[(3-chloro-4-methoxyphenyl)-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methyl]ethanamine (PubChem CID 65027030) has the molecular formula C16H19ClN2OS and a molecular weight of 322.86 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methyl]ethanamine
PubChem CID65027030
Molecular FormulaC16H19ClN2OS
Molecular Weight322.86 g/mol
Exact Mass322.09
IUPAC NameN-[(3-chloro-4-methoxyphenyl)-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(OC)c(Cl)c1)c1nc2c(s1)CCC2
InChIInChI=1S/C16H19ClN2OS/c1-3-18-15(10-7-8-13(20-2)11(17)9-10)16-19-12-5-4-6-14(12)21-16/h7-9,15,18H,3-6H2,1-2H3
InChIKeyYXNCZJZKHLTAKS-UHFFFAOYSA-N
XLogP3.99
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.86
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methyl]ethanamine?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methyl]ethanamine (CID 65027030) is N-[(3-chloro-4-methoxyphenyl)-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methyl]ethanamine is CCNC(c1ccc(OC)c(Cl)c1)c1nc2c(s1)CCC2.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methyl]ethanamine?
The InChIKey is YXNCZJZKHLTAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2OS/c1-3-18-15(10-7-8-13(20-2)11(17)9-10)16-19-12-5-4-6-14(12)21-16/h7-9,15,18H,3-6H2,1-2H3.
What are the key properties of N-[(3-chloro-4-methoxyphenyl)-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methyl]ethanamine?
N-[(3-chloro-4-methoxyphenyl)-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methyl]ethanamine has a molecular weight of 322.86 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methyl]ethanamine is sourced from PubChem (CID 65027030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).