tert-butyl N-[4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]cyclohexyl]carbamate

C19H27N5O2S — CID 67445741

IUPACtert-butyl N-[4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CSc2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C19H27N5O2S/c1-19(2,3)26-18(25)20-15-11-9-14(10-12-15)13-27-17-21-22-23-24(17)16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3,(H,20,25)
InChIKeyXXPURLXWCDZBLP-UHFFFAOYSA-N
MW389.53 g/mol
LogP3.84
Rot. Bonds5

About tert-butyl N-[4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]cyclohexyl]carbamate

tert-butyl N-[4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]cyclohexyl]carbamate (PubChem CID 67445741) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is tert-butyl N-[4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]cyclohexyl]carbamate
PubChem CID67445741
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC Nametert-butyl N-[4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CSc2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C19H27N5O2S/c1-19(2,3)26-18(25)20-15-11-9-14(10-12-15)13-27-17-21-22-23-24(17)16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3,(H,20,25)
InChIKeyXXPURLXWCDZBLP-UHFFFAOYSA-N
XLogP3.84
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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tert-butyl N-[1-[[4-[(E)-2-phenylethenyl]phenyl]methyl]piperidin-4-yl]carbamate
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tert-butyl N-(2-oxo-1-phenylpiperidin-4-yl)carbamate
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2-amino-2-methyl-4-(1-phenyltetrazol-5-yl)sulfanylpentanamide
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CID 163532878
CID 163532878
tert-butyl N-[3-(1-phenylpropylamino)cyclopentyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]cyclohexyl]carbamate (CID 67445741) is tert-butyl N-[4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(CSc2nnnn2-c2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]cyclohexyl]carbamate?
The InChIKey is XXPURLXWCDZBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-19(2,3)26-18(25)20-15-11-9-14(10-12-15)13-27-17-21-22-23-24(17)16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3,(H,20,25).
What are the key properties of tert-butyl N-[4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]cyclohexyl]carbamate?
tert-butyl N-[4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]cyclohexyl]carbamate has a molecular weight of 389.53 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]cyclohexyl]carbamate is sourced from PubChem (CID 67445741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).