N-benzyl-1-(1-tert-butyltetrazol-5-yl)-2-methyl-N-(thiophen-2-ylmethyl)propan-1-amine

C21H29N5S — CID 648935

IUPACN-benzyl-1-(1-tert-butyltetrazol-5-yl)-2-methyl-N-(thiophen-2-ylmethyl)propan-1-amine
SMILESCC(C)C(c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C21H29N5S/c1-16(2)19(20-22-23-24-26(20)21(3,4)5)25(15-18-12-9-13-27-18)14-17-10-7-6-8-11-17/h6-13,16,19H,14-15H2,1-5H3
InChIKeyCFQDHJAYMGIKSH-UHFFFAOYSA-N
MW383.56 g/mol
LogP4.89
Rot. Bonds7

About N-benzyl-1-(1-tert-butyltetrazol-5-yl)-2-methyl-N-(thiophen-2-ylmethyl)propan-1-amine

N-benzyl-1-(1-tert-butyltetrazol-5-yl)-2-methyl-N-(thiophen-2-ylmethyl)propan-1-amine (PubChem CID 648935) has the molecular formula C21H29N5S and a molecular weight of 383.56 g/mol. Its IUPAC name is N-benzyl-1-(1-tert-butyltetrazol-5-yl)-2-methyl-N-(thiophen-2-ylmethyl)propan-1-amine.

Molecular Properties

Compound NameN-benzyl-1-(1-tert-butyltetrazol-5-yl)-2-methyl-N-(thiophen-2-ylmethyl)propan-1-amine
PubChem CID648935
Molecular FormulaC21H29N5S
Molecular Weight383.56 g/mol
Exact Mass383.21
IUPAC NameN-benzyl-1-(1-tert-butyltetrazol-5-yl)-2-methyl-N-(thiophen-2-ylmethyl)propan-1-amine
SMILESCC(C)C(c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C21H29N5S/c1-16(2)19(20-22-23-24-26(20)21(3,4)5)25(15-18-12-9-13-27-18)14-17-10-7-6-8-11-17/h6-13,16,19H,14-15H2,1-5H3
InChIKeyCFQDHJAYMGIKSH-UHFFFAOYSA-N
XLogP4.89
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(1-tert-butyltetrazol-5-yl)-2-methyl-N-(thiophen-2-ylmethyl)propan-1-amine?
The IUPAC name of N-benzyl-1-(1-tert-butyltetrazol-5-yl)-2-methyl-N-(thiophen-2-ylmethyl)propan-1-amine (CID 648935) is N-benzyl-1-(1-tert-butyltetrazol-5-yl)-2-methyl-N-(thiophen-2-ylmethyl)propan-1-amine.
What is the SMILES notation for N-benzyl-1-(1-tert-butyltetrazol-5-yl)-2-methyl-N-(thiophen-2-ylmethyl)propan-1-amine?
The canonical SMILES for N-benzyl-1-(1-tert-butyltetrazol-5-yl)-2-methyl-N-(thiophen-2-ylmethyl)propan-1-amine is CC(C)C(c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cccs1.
What is the InChIKey of N-benzyl-1-(1-tert-butyltetrazol-5-yl)-2-methyl-N-(thiophen-2-ylmethyl)propan-1-amine?
The InChIKey is CFQDHJAYMGIKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5S/c1-16(2)19(20-22-23-24-26(20)21(3,4)5)25(15-18-12-9-13-27-18)14-17-10-7-6-8-11-17/h6-13,16,19H,14-15H2,1-5H3.
What are the key properties of N-benzyl-1-(1-tert-butyltetrazol-5-yl)-2-methyl-N-(thiophen-2-ylmethyl)propan-1-amine?
N-benzyl-1-(1-tert-butyltetrazol-5-yl)-2-methyl-N-(thiophen-2-ylmethyl)propan-1-amine has a molecular weight of 383.56 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(1-tert-butyltetrazol-5-yl)-2-methyl-N-(thiophen-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 648935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).