N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylmethanamine

C23H26N6S — CID 644605

IUPACN-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylmethanamine
SMILESCC(C)(C)n1nnnc1C(c1cccs1)N(Cc1ccccc1)Cc1cccnc1
InChIInChI=1S/C23H26N6S/c1-23(2,3)29-22(25-26-27-29)21(20-12-8-14-30-20)28(16-18-9-5-4-6-10-18)17-19-11-7-13-24-15-19/h4-15,21H,16-17H2,1-3H3
InChIKeyFYBUJFRVPXOOHJ-UHFFFAOYSA-N
MW418.57 g/mol
LogP4.68
Rot. Bonds7

About N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylmethanamine

N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylmethanamine (PubChem CID 644605) has the molecular formula C23H26N6S and a molecular weight of 418.57 g/mol. Its IUPAC name is N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylmethanamine.

Molecular Properties

Compound NameN-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylmethanamine
PubChem CID644605
Molecular FormulaC23H26N6S
Molecular Weight418.57 g/mol
Exact Mass418.19
IUPAC NameN-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylmethanamine
SMILESCC(C)(C)n1nnnc1C(c1cccs1)N(Cc1ccccc1)Cc1cccnc1
InChIInChI=1S/C23H26N6S/c1-23(2,3)29-22(25-26-27-29)21(20-12-8-14-30-20)28(16-18-9-5-4-6-10-18)17-19-11-7-13-24-15-19/h4-15,21H,16-17H2,1-3H3
InChIKeyFYBUJFRVPXOOHJ-UHFFFAOYSA-N
XLogP4.68
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylmethanamine?
The IUPAC name of N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylmethanamine (CID 644605) is N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylmethanamine.
What is the SMILES notation for N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylmethanamine?
The canonical SMILES for N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylmethanamine is CC(C)(C)n1nnnc1C(c1cccs1)N(Cc1ccccc1)Cc1cccnc1.
What is the InChIKey of N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylmethanamine?
The InChIKey is FYBUJFRVPXOOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6S/c1-23(2,3)29-22(25-26-27-29)21(20-12-8-14-30-20)28(16-18-9-5-4-6-10-18)17-19-11-7-13-24-15-19/h4-15,21H,16-17H2,1-3H3.
What are the key properties of N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylmethanamine?
N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylmethanamine has a molecular weight of 418.57 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylmethanamine is sourced from PubChem (CID 644605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).