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

C22H25N5OS — CID 646725

IUPACN-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylmethanamine
SMILESCC(C)(C)n1nnnc1C(c1cccs1)N(Cc1ccccc1)Cc1ccco1
InChIInChI=1S/C22H25N5OS/c1-22(2,3)27-21(23-24-25-27)20(19-12-8-14-29-19)26(16-18-11-7-13-28-18)15-17-9-5-4-6-10-17/h4-14,20H,15-16H2,1-3H3
InChIKeyDYYNFEFKNVBOOC-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.87
Rot. Bonds7

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

N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylmethanamine (PubChem CID 646725) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylmethanamine.

Molecular Properties

Compound NameN-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylmethanamine
PubChem CID646725
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC NameN-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylmethanamine
SMILESCC(C)(C)n1nnnc1C(c1cccs1)N(Cc1ccccc1)Cc1ccco1
InChIInChI=1S/C22H25N5OS/c1-22(2,3)27-21(23-24-25-27)20(19-12-8-14-29-19)26(16-18-11-7-13-28-18)15-17-9-5-4-6-10-17/h4-14,20H,15-16H2,1-3H3
InChIKeyDYYNFEFKNVBOOC-UHFFFAOYSA-N
XLogP4.87
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.87
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-(furan-2-ylmethyl)-1-thiophen-2-ylmethanamine?
The IUPAC name of N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylmethanamine (CID 646725) is N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylmethanamine.
What is the SMILES notation for N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylmethanamine?
The canonical SMILES for N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylmethanamine is CC(C)(C)n1nnnc1C(c1cccs1)N(Cc1ccccc1)Cc1ccco1.
What is the InChIKey of N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylmethanamine?
The InChIKey is DYYNFEFKNVBOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-22(2,3)27-21(23-24-25-27)20(19-12-8-14-29-19)26(16-18-11-7-13-28-18)15-17-9-5-4-6-10-17/h4-14,20H,15-16H2,1-3H3.
What are the key properties of N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylmethanamine?
N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylmethanamine has a molecular weight of 407.54 g/mol, XLogP of 4.87, 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-(furan-2-ylmethyl)-1-thiophen-2-ylmethanamine is sourced from PubChem (CID 646725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).