N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine

C20H23N3S2 — CID 110221814

IUPACN-[(4-pyrrolidin-1-ylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
SMILESc1csc(C(Cc2ccsc2)NCc2ccc(N3CCCC3)cc2)n1
InChIInChI=1S/C20H23N3S2/c1-2-10-23(9-1)18-5-3-16(4-6-18)14-22-19(20-21-8-12-25-20)13-17-7-11-24-15-17/h3-8,11-12,15,19,22H,1-2,9-10,13-14H2
InChIKeyGDWGGVBHIZRXHD-UHFFFAOYSA-N
MW369.56 g/mol
LogP4.88
Rot. Bonds7

About N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine

N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine (PubChem CID 110221814) has the molecular formula C20H23N3S2 and a molecular weight of 369.56 g/mol. Its IUPAC name is N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine.

Molecular Properties

Compound NameN-[(4-pyrrolidin-1-ylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
PubChem CID110221814
Molecular FormulaC20H23N3S2
Molecular Weight369.56 g/mol
Exact Mass369.13
IUPAC NameN-[(4-pyrrolidin-1-ylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
SMILESc1csc(C(Cc2ccsc2)NCc2ccc(N3CCCC3)cc2)n1
InChIInChI=1S/C20H23N3S2/c1-2-10-23(9-1)18-5-3-16(4-6-18)14-22-19(20-21-8-12-25-20)13-17-7-11-24-15-17/h3-8,11-12,15,19,22H,1-2,9-10,13-14H2
InChIKeyGDWGGVBHIZRXHD-UHFFFAOYSA-N
XLogP4.88
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.56
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(3-prop-2-ynoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
CID 46955476
(1S)-N-[(2-methoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
CID 92602063
(1S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
CID 51595966
N-[(3-propan-2-yloxyphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine;hydrochloride
CID 118741846
N-[(3-methoxy-4-pyrrolidin-1-ylphenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
CID 110221908
(1S)-N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
CID 92600697
(2S)-2-phenyl-N-[(1S)-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethyl]propan-1-amine
CID 92582018
1,3-dimethyl-5-[[[1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethyl]amino]methyl]-1,3-diazinane-2,4,6-trione
CID 110221820
N-[(3-methyl-1H-indol-2-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
CID 46966583
1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanol
CID 67759146
(1S)-N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine
CID 51597033
4-piperidin-1-yl-N-(thiophen-3-ylmethyl)aniline
CID 43715642

Frequently Asked Questions

What is the IUPAC name of N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine?
The IUPAC name of N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine (CID 110221814) is N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine.
What is the SMILES notation for N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine?
The canonical SMILES for N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine is c1csc(C(Cc2ccsc2)NCc2ccc(N3CCCC3)cc2)n1.
What is the InChIKey of N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine?
The InChIKey is GDWGGVBHIZRXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3S2/c1-2-10-23(9-1)18-5-3-16(4-6-18)14-22-19(20-21-8-12-25-20)13-17-7-11-24-15-17/h3-8,11-12,15,19,22H,1-2,9-10,13-14H2.
What are the key properties of N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine?
N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine has a molecular weight of 369.56 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-3-ylethanamine is sourced from PubChem (CID 110221814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).