N-(cyclopenta-1,4-dien-1-ylmethyl)-1-(1,3-thiazol-4-yl)ethanamine

C11H13N2S- — CID 91928159

IUPACN-(cyclopenta-1,4-dien-1-ylmethyl)-1-(1,3-thiazol-4-yl)ethanamine
SMILESCC(NCc1cc[cH-]c1)c1cscn1
InChIInChI=1S/C11H13N2S/c1-9(11-7-14-8-13-11)12-6-10-4-2-3-5-10/h2-5,7-9,12H,6H2,1H3/q-1
InChIKeyXYYQVMJWOWVVRY-UHFFFAOYSA-N
MW205.31 g/mol
LogP2.71
Rot. Bonds4

About N-(cyclopenta-1,4-dien-1-ylmethyl)-1-(1,3-thiazol-4-yl)ethanamine

N-(cyclopenta-1,4-dien-1-ylmethyl)-1-(1,3-thiazol-4-yl)ethanamine (PubChem CID 91928159) has the molecular formula C11H13N2S- and a molecular weight of 205.31 g/mol. Its IUPAC name is N-(cyclopenta-1,4-dien-1-ylmethyl)-1-(1,3-thiazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-(cyclopenta-1,4-dien-1-ylmethyl)-1-(1,3-thiazol-4-yl)ethanamine
PubChem CID91928159
Molecular FormulaC11H13N2S-
Molecular Weight205.31 g/mol
Exact Mass205.08
IUPAC NameN-(cyclopenta-1,4-dien-1-ylmethyl)-1-(1,3-thiazol-4-yl)ethanamine
SMILESCC(NCc1cc[cH-]c1)c1cscn1
InChIInChI=1S/C11H13N2S/c1-9(11-7-14-8-13-11)12-6-10-4-2-3-5-10/h2-5,7-9,12H,6H2,1H3/q-1
InChIKeyXYYQVMJWOWVVRY-UHFFFAOYSA-N
XLogP2.71
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-[(4-propan-2-ylphenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine
CID 115879113
N-[(4-bromophenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine
CID 115879170
N-[(6-methyl-3-pyridinyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine
CID 115879051
1-(1,3-thiazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 115878914
N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-1-(1,3-thiazol-4-yl)ethanamine
CID 115879315
1-(1,3-thiazol-4-yl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 115879082
N-[(3-bromothiophen-2-yl)methyl]-1-(1,3-thiazol-4-yl)ethanamine
CID 115889140
N-[(3-methyl-4-pyridinyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine
CID 114699058
N-[[2-(methoxymethyl)phenyl]methyl]-1-(1,3-thiazol-4-yl)ethanamine
CID 115878963
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(1,3-thiazol-4-yl)ethanamine
CID 115879387
N-[(3-fluoro-2-pyridinyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine
CID 115895297
N-[[2-(ethoxymethyl)phenyl]methyl]-1-(1,3-thiazol-4-yl)ethanamine
CID 115878966

Frequently Asked Questions

What is the IUPAC name of N-(cyclopenta-1,4-dien-1-ylmethyl)-1-(1,3-thiazol-4-yl)ethanamine?
The IUPAC name of N-(cyclopenta-1,4-dien-1-ylmethyl)-1-(1,3-thiazol-4-yl)ethanamine (CID 91928159) is N-(cyclopenta-1,4-dien-1-ylmethyl)-1-(1,3-thiazol-4-yl)ethanamine.
What is the SMILES notation for N-(cyclopenta-1,4-dien-1-ylmethyl)-1-(1,3-thiazol-4-yl)ethanamine?
The canonical SMILES for N-(cyclopenta-1,4-dien-1-ylmethyl)-1-(1,3-thiazol-4-yl)ethanamine is CC(NCc1cc[cH-]c1)c1cscn1.
What is the InChIKey of N-(cyclopenta-1,4-dien-1-ylmethyl)-1-(1,3-thiazol-4-yl)ethanamine?
The InChIKey is XYYQVMJWOWVVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N2S/c1-9(11-7-14-8-13-11)12-6-10-4-2-3-5-10/h2-5,7-9,12H,6H2,1H3/q-1.
What are the key properties of N-(cyclopenta-1,4-dien-1-ylmethyl)-1-(1,3-thiazol-4-yl)ethanamine?
N-(cyclopenta-1,4-dien-1-ylmethyl)-1-(1,3-thiazol-4-yl)ethanamine has a molecular weight of 205.31 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopenta-1,4-dien-1-ylmethyl)-1-(1,3-thiazol-4-yl)ethanamine is sourced from PubChem (CID 91928159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).