(1S)-N-(furan-2-ylmethyl)-1-[1-(2-phenylethyl)tetrazol-5-yl]-1-pyridin-2-yl-N-(thiophen-2-ylmethyl)methanamine

C25H24N6OS — CID 1438412

IUPAC(1S)-N-(furan-2-ylmethyl)-1-[1-(2-phenylethyl)tetrazol-5-yl]-1-pyridin-2-yl-N-(thiophen-2-ylmethyl)methanamine
SMILESc1ccc(CCn2nnnc2[C@H](c2ccccn2)N(Cc2ccco2)Cc2cccs2)cc1
InChIInChI=1S/C25H24N6OS/c1-2-8-20(9-3-1)13-15-31-25(27-28-29-31)24(23-12-4-5-14-26-23)30(18-21-10-6-16-32-21)19-22-11-7-17-33-22/h1-12,14,16-17,24H,13,15,18-19H2/t24-/m0/s1
InChIKeyBDTWTCUTUINKFM-DEOSSOPVSA-N
MW456.58 g/mol
LogP4.76
Rot. Bonds10

About (1S)-N-(furan-2-ylmethyl)-1-[1-(2-phenylethyl)tetrazol-5-yl]-1-pyridin-2-yl-N-(thiophen-2-ylmethyl)methanamine

(1S)-N-(furan-2-ylmethyl)-1-[1-(2-phenylethyl)tetrazol-5-yl]-1-pyridin-2-yl-N-(thiophen-2-ylmethyl)methanamine (PubChem CID 1438412) has the molecular formula C25H24N6OS and a molecular weight of 456.58 g/mol. Its IUPAC name is (1S)-N-(furan-2-ylmethyl)-1-[1-(2-phenylethyl)tetrazol-5-yl]-1-pyridin-2-yl-N-(thiophen-2-ylmethyl)methanamine.

Molecular Properties

Compound Name(1S)-N-(furan-2-ylmethyl)-1-[1-(2-phenylethyl)tetrazol-5-yl]-1-pyridin-2-yl-N-(thiophen-2-ylmethyl)methanamine
PubChem CID1438412
Molecular FormulaC25H24N6OS
Molecular Weight456.58 g/mol
Exact Mass456.17
IUPAC Name(1S)-N-(furan-2-ylmethyl)-1-[1-(2-phenylethyl)tetrazol-5-yl]-1-pyridin-2-yl-N-(thiophen-2-ylmethyl)methanamine
SMILESc1ccc(CCn2nnnc2[C@H](c2ccccn2)N(Cc2ccco2)Cc2cccs2)cc1
InChIInChI=1S/C25H24N6OS/c1-2-8-20(9-3-1)13-15-31-25(27-28-29-31)24(23-12-4-5-14-26-23)30(18-21-10-6-16-32-21)19-22-11-7-17-33-22/h1-12,14,16-17,24H,13,15,18-19H2/t24-/m0/s1
InChIKeyBDTWTCUTUINKFM-DEOSSOPVSA-N
XLogP4.76
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

probe 1.1 [PMID: 24187130]
CID 46245518
[3-(2-Furanyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-(3-pyridinyl)methanone
CID 2981331
4-(5-Furan-2-yl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-pyridine
CID 647418
3-[(4-Fluorophenyl)methylthio]-4-(2-furylmethyl)-5-(3-pyridyl)-1,2,4-triazole
CID 662653
2-{[4-(2-furylmethyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 1242286
2-[5-[(4-Tert-butylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 2482316
3-[4-(furan-2-ylmethyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
CID 5389585
2-{4-[1-(1-Furan-2-ylmethyl-1H-tetrazol-5-yl)-2-methyl-propyl]-piperazin-1-yl}-benzothiazole
CID 646364
Furan-2-ylmethyl-[(1-phenethyl-1H-tetrazol-5-yl)-pyridin-2-yl-methyl]-thiophen-2-ylmethyl-amine
CID 650607
2-{[4-(furan-2-ylmethyl)-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
CID 662141
2-[[4-(Furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 662262
1-(biphenyl-4-yl)-2-{[4-(furan-2-ylmethyl)-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
CID 662563

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(furan-2-ylmethyl)-1-[1-(2-phenylethyl)tetrazol-5-yl]-1-pyridin-2-yl-N-(thiophen-2-ylmethyl)methanamine?
The IUPAC name of (1S)-N-(furan-2-ylmethyl)-1-[1-(2-phenylethyl)tetrazol-5-yl]-1-pyridin-2-yl-N-(thiophen-2-ylmethyl)methanamine (CID 1438412) is (1S)-N-(furan-2-ylmethyl)-1-[1-(2-phenylethyl)tetrazol-5-yl]-1-pyridin-2-yl-N-(thiophen-2-ylmethyl)methanamine.
What is the SMILES notation for (1S)-N-(furan-2-ylmethyl)-1-[1-(2-phenylethyl)tetrazol-5-yl]-1-pyridin-2-yl-N-(thiophen-2-ylmethyl)methanamine?
The canonical SMILES for (1S)-N-(furan-2-ylmethyl)-1-[1-(2-phenylethyl)tetrazol-5-yl]-1-pyridin-2-yl-N-(thiophen-2-ylmethyl)methanamine is c1ccc(CCn2nnnc2[C@H](c2ccccn2)N(Cc2ccco2)Cc2cccs2)cc1.
What is the InChIKey of (1S)-N-(furan-2-ylmethyl)-1-[1-(2-phenylethyl)tetrazol-5-yl]-1-pyridin-2-yl-N-(thiophen-2-ylmethyl)methanamine?
The InChIKey is BDTWTCUTUINKFM-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H24N6OS/c1-2-8-20(9-3-1)13-15-31-25(27-28-29-31)24(23-12-4-5-14-26-23)30(18-21-10-6-16-32-21)19-22-11-7-17-33-22/h1-12,14,16-17,24H,13,15,18-19H2/t24-/m0/s1.
What are the key properties of (1S)-N-(furan-2-ylmethyl)-1-[1-(2-phenylethyl)tetrazol-5-yl]-1-pyridin-2-yl-N-(thiophen-2-ylmethyl)methanamine?
(1S)-N-(furan-2-ylmethyl)-1-[1-(2-phenylethyl)tetrazol-5-yl]-1-pyridin-2-yl-N-(thiophen-2-ylmethyl)methanamine has a molecular weight of 456.58 g/mol, XLogP of 4.76, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(furan-2-ylmethyl)-1-[1-(2-phenylethyl)tetrazol-5-yl]-1-pyridin-2-yl-N-(thiophen-2-ylmethyl)methanamine is sourced from PubChem (CID 1438412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).