N-[(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine

C24H28N6S — CID 3229340

IUPACN-[(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine
SMILESCC(C)(C)n1nnnc1C(c1cccnc1)N(CCc1ccccc1)Cc1cccs1
InChIInChI=1S/C24H28N6S/c1-24(2,3)30-23(26-27-28-30)22(20-11-7-14-25-17-20)29(18-21-12-8-16-31-21)15-13-19-9-5-4-6-10-19/h4-12,14,16-17,22H,13,15,18H2,1-3H3
InChIKeyIIOVCCYROLHMLQ-UHFFFAOYSA-N
MW432.60 g/mol
LogP4.72
Rot. Bonds8

About N-[(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine

N-[(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine (PubChem CID 3229340) has the molecular formula C24H28N6S and a molecular weight of 432.60 g/mol. Its IUPAC name is N-[(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine.

Molecular Properties

Compound NameN-[(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine
PubChem CID3229340
Molecular FormulaC24H28N6S
Molecular Weight432.60 g/mol
Exact Mass432.21
IUPAC NameN-[(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine
SMILESCC(C)(C)n1nnnc1C(c1cccnc1)N(CCc1ccccc1)Cc1cccs1
InChIInChI=1S/C24H28N6S/c1-24(2,3)30-23(26-27-28-30)22(20-11-7-14-25-17-20)29(18-21-12-8-16-31-21)15-13-19-9-5-4-6-10-19/h4-12,14,16-17,22H,13,15,18H2,1-3H3
InChIKeyIIOVCCYROLHMLQ-UHFFFAOYSA-N
XLogP4.72
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.60
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 3193719
(1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylmethanamine
CID 1438997
(1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]methanamine
CID 25413953
3-[(R)-[benzyl(thiophen-2-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 1074205
N-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-N-methyl-2-phenylethanamine
CID 53301024
1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride
CID 171700106
7-[(S)-[benzyl(pyridin-3-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1074659
3-[[benzyl(2-phenylethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3187627
3-[(R)-(1-tert-butyltetrazol-5-yl)-piperidin-1-ylmethyl]pyridine
CID 1492586
3-[(S)-[benzyl(2-phenylethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 28606450
3-[(1-benzyltetrazol-5-yl)-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3187259
1-benzhydryl-4-[(S)-(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine
CID 28626221

Frequently Asked Questions

What is the IUPAC name of N-[(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine?
The IUPAC name of N-[(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine (CID 3229340) is N-[(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine.
What is the SMILES notation for N-[(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine?
The canonical SMILES for N-[(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine is CC(C)(C)n1nnnc1C(c1cccnc1)N(CCc1ccccc1)Cc1cccs1.
What is the InChIKey of N-[(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine?
The InChIKey is IIOVCCYROLHMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6S/c1-24(2,3)30-23(26-27-28-30)22(20-11-7-14-25-17-20)29(18-21-12-8-16-31-21)15-13-19-9-5-4-6-10-19/h4-12,14,16-17,22H,13,15,18H2,1-3H3.
What are the key properties of N-[(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine?
N-[(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine has a molecular weight of 432.60 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine is sourced from PubChem (CID 3229340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).