1-(1-tert-butyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylmethanamine

C23H25ClN6S — CID 3193699

IUPAC1-(1-tert-butyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylmethanamine
SMILESCC(C)(C)n1nnnc1C(c1cccs1)N(Cc1cccnc1)Cc1ccccc1Cl
InChIInChI=1S/C23H25ClN6S/c1-23(2,3)30-22(26-27-28-30)21(20-11-7-13-31-20)29(15-17-8-6-12-25-14-17)16-18-9-4-5-10-19(18)24/h4-14,21H,15-16H2,1-3H3
InChIKeyBHRDJGZWRNNORC-UHFFFAOYSA-N
MW453.02 g/mol
LogP5.33
Rot. Bonds7

About 1-(1-tert-butyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylmethanamine

1-(1-tert-butyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylmethanamine (PubChem CID 3193699) has the molecular formula C23H25ClN6S and a molecular weight of 453.02 g/mol. Its IUPAC name is 1-(1-tert-butyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylmethanamine.

Molecular Properties

Compound Name1-(1-tert-butyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylmethanamine
PubChem CID3193699
Molecular FormulaC23H25ClN6S
Molecular Weight453.02 g/mol
Exact Mass452.15
IUPAC Name1-(1-tert-butyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylmethanamine
SMILESCC(C)(C)n1nnnc1C(c1cccs1)N(Cc1cccnc1)Cc1ccccc1Cl
InChIInChI=1S/C23H25ClN6S/c1-23(2,3)30-22(26-27-28-30)21(20-11-7-13-31-20)29(15-17-8-6-12-25-14-17)16-18-9-4-5-10-19(18)24/h4-14,21H,15-16H2,1-3H3
InChIKeyBHRDJGZWRNNORC-UHFFFAOYSA-N
XLogP5.33
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.02
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylmethanamine?
The IUPAC name of 1-(1-tert-butyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylmethanamine (CID 3193699) is 1-(1-tert-butyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylmethanamine.
What is the SMILES notation for 1-(1-tert-butyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylmethanamine?
The canonical SMILES for 1-(1-tert-butyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylmethanamine is CC(C)(C)n1nnnc1C(c1cccs1)N(Cc1cccnc1)Cc1ccccc1Cl.
What is the InChIKey of 1-(1-tert-butyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylmethanamine?
The InChIKey is BHRDJGZWRNNORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6S/c1-23(2,3)30-22(26-27-28-30)21(20-11-7-13-31-20)29(15-17-8-6-12-25-14-17)16-18-9-4-5-10-19(18)24/h4-14,21H,15-16H2,1-3H3.
What are the key properties of 1-(1-tert-butyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylmethanamine?
1-(1-tert-butyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylmethanamine has a molecular weight of 453.02 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylmethanamine is sourced from PubChem (CID 3193699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).