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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Related Compounds

Benzyl-[(1-tert-butyl-1H-tetrazol-5-yl)-thiophen-2-yl-methyl]-pyridin-3-ylmethyl-amine
CID 644605
4-({[4-benzyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)pyridine
CID 11257049
4-(2-Chloro-phenyl)-9-methyl-2-pyridin-2-ylethynyl-6H-1-thia-5,7,8,9a-tetraaza-cyclopenta[e]azulene
CID 14851905
5-[(E)-1-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole
CID 14952938
2-[5-[(3,4-Dichlorophenyl)methylthio]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 44601475
N-[[1-(2-methoxyethyl)tetrazol-5-yl]-pyridin-2-ylmethyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine
CID 646772
4-(5-Thiophen-2-yl-4-p-tolyl-4H-[1,2,4]triazol-3-yl)-pyridine
CID 654415
[1-(1-tert-Butyl-1H-tetrazol-5-yl)-ethyl]-(2-chloro-benzyl)-pyridin-3-ylmethyl-amine
CID 3193691
N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(4-chlorophenyl)methyl]-1-pyridin-3-ylmethanamine
CID 3229307
1-(1-tert-butyl-5-tetrazolyl)-N-(phenylmethyl)-1-(3-pyridinyl)-N-(thiophen-2-ylmethyl)methanamine
CID 3229350
5-[1-(4-chlorophenyl)-1H-tetraazol-5-yl]-2-(2-pyridinyl)-4-(2-thienyl)pyrimidine
CID 3504805
7-(2-Chlorophenyl)-13-methyl-4-[2-(5-pyridin-2-ylthiophen-2-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 15084152

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).