1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-pyridin-3-yl-N-(thiophen-2-ylmethyl)methanamine

C21H24N6OS — CID 3229348

IUPAC1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-pyridin-3-yl-N-(thiophen-2-ylmethyl)methanamine
SMILESCC(C)(C)n1nnnc1C(c1cccnc1)N(Cc1ccco1)Cc1cccs1
InChIInChI=1S/C21H24N6OS/c1-21(2,3)27-20(23-24-25-27)19(16-7-4-10-22-13-16)26(14-17-8-5-11-28-17)15-18-9-6-12-29-18/h4-13,19H,14-15H2,1-3H3
InChIKeyZMRUPYCMBVWCLS-UHFFFAOYSA-N
MW408.53 g/mol
LogP4.27
Rot. Bonds7

About 1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-pyridin-3-yl-N-(thiophen-2-ylmethyl)methanamine

1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-pyridin-3-yl-N-(thiophen-2-ylmethyl)methanamine (PubChem CID 3229348) has the molecular formula C21H24N6OS and a molecular weight of 408.53 g/mol. Its IUPAC name is 1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-pyridin-3-yl-N-(thiophen-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-pyridin-3-yl-N-(thiophen-2-ylmethyl)methanamine
PubChem CID3229348
Molecular FormulaC21H24N6OS
Molecular Weight408.53 g/mol
Exact Mass408.17
IUPAC Name1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-pyridin-3-yl-N-(thiophen-2-ylmethyl)methanamine
SMILESCC(C)(C)n1nnnc1C(c1cccnc1)N(Cc1ccco1)Cc1cccs1
InChIInChI=1S/C21H24N6OS/c1-21(2,3)27-20(23-24-25-27)19(16-7-4-10-22-13-16)26(14-17-8-5-11-28-17)15-18-9-6-12-29-18/h4-13,19H,14-15H2,1-3H3
InChIKeyZMRUPYCMBVWCLS-UHFFFAOYSA-N
XLogP4.27
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-pyridin-3-yl-N-(thiophen-2-ylmethyl)methanamine?
The IUPAC name of 1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-pyridin-3-yl-N-(thiophen-2-ylmethyl)methanamine (CID 3229348) is 1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-pyridin-3-yl-N-(thiophen-2-ylmethyl)methanamine.
What is the SMILES notation for 1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-pyridin-3-yl-N-(thiophen-2-ylmethyl)methanamine?
The canonical SMILES for 1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-pyridin-3-yl-N-(thiophen-2-ylmethyl)methanamine is CC(C)(C)n1nnnc1C(c1cccnc1)N(Cc1ccco1)Cc1cccs1.
What is the InChIKey of 1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-pyridin-3-yl-N-(thiophen-2-ylmethyl)methanamine?
The InChIKey is ZMRUPYCMBVWCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6OS/c1-21(2,3)27-20(23-24-25-27)19(16-7-4-10-22-13-16)26(14-17-8-5-11-28-17)15-18-9-6-12-29-18/h4-13,19H,14-15H2,1-3H3.
What are the key properties of 1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-pyridin-3-yl-N-(thiophen-2-ylmethyl)methanamine?
1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-pyridin-3-yl-N-(thiophen-2-ylmethyl)methanamine has a molecular weight of 408.53 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-pyridin-3-yl-N-(thiophen-2-ylmethyl)methanamine is sourced from PubChem (CID 3229348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).