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

C22H25N5OS — CID 1438997

IUPAC(1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylmethanamine
SMILESCC(C)(C)n1nnnc1[C@@H](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/t20-/m1/s1
InChIKeyDYYNFEFKNVBOOC-HXUWFJFHSA-N
MW407.54 g/mol
LogP4.87
Rot. Bonds7

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

(1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylmethanamine (PubChem CID 1438997) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is (1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylmethanamine.

Molecular Properties

Compound Name(1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylmethanamine
PubChem CID1438997
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name(1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylmethanamine
SMILESCC(C)(C)n1nnnc1[C@@H](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/t20-/m1/s1
InChIKeyDYYNFEFKNVBOOC-HXUWFJFHSA-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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Related Compounds

1-(1-benzyltetrazol-5-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylmethanamine
CID 3193670
3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3150250
(1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]methanamine
CID 25413953
3-[(R)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 28608218
1-(1-tert-butyltetrazol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine
CID 3229356
3-[(R)-[benzyl(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 40588927
3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1074240
3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 1173633
N-[(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine
CID 3229340
3-[(1-tert-butyltetrazol-5-yl)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3150055
3-[(R)-[benzyl(thiophen-2-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 1074205
3-[(S)-[benzyl(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 40588989

Frequently Asked Questions

What is the IUPAC name of (1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylmethanamine?
The IUPAC name of (1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylmethanamine (CID 1438997) is (1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylmethanamine.
What is the SMILES notation for (1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylmethanamine?
The canonical SMILES for (1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylmethanamine is CC(C)(C)n1nnnc1[C@@H](c1cccs1)N(Cc1ccccc1)Cc1ccco1.
What is the InChIKey of (1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylmethanamine?
The InChIKey is DYYNFEFKNVBOOC-HXUWFJFHSA-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/t20-/m1/s1.
What are the key properties of (1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylmethanamine?
(1S)-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 (1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylmethanamine is sourced from PubChem (CID 1438997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).