(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide

C18H23N5O3S — CID 27047581

IUPAC(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide
SMILESC[C@@H](Sc1nnnn1C1CCCCC1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H23N5O3S/c1-12(27-18-20-21-22-23(18)14-5-3-2-4-6-14)17(24)19-10-13-7-8-15-16(9-13)26-11-25-15/h7-9,12,14H,2-6,10-11H2,1H3,(H,19,24)/t12-/m1/s1
InChIKeySRPBTGFWCHIUQV-GFCCVEGCSA-N
MW389.48 g/mol
LogP2.70
Rot. Bonds6

About (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide (PubChem CID 27047581) has the molecular formula C18H23N5O3S and a molecular weight of 389.48 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide
PubChem CID27047581
Molecular FormulaC18H23N5O3S
Molecular Weight389.48 g/mol
Exact Mass389.15
IUPAC Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide
SMILESC[C@@H](Sc1nnnn1C1CCCCC1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H23N5O3S/c1-12(27-18-20-21-22-23(18)14-5-3-2-4-6-14)17(24)19-10-13-7-8-15-16(9-13)26-11-25-15/h7-9,12,14H,2-6,10-11H2,1H3,(H,19,24)/t12-/m1/s1
InChIKeySRPBTGFWCHIUQV-GFCCVEGCSA-N
XLogP2.70
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16516680
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
CID 41249492
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide
CID 7492482
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2627585
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2615819
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 55974390
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 5105945
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2116224
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 40880961
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8723984
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3955520
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 2487985

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide?
The IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide (CID 27047581) is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide is C[C@@H](Sc1nnnn1C1CCCCC1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide?
The InChIKey is SRPBTGFWCHIUQV-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H23N5O3S/c1-12(27-18-20-21-22-23(18)14-5-3-2-4-6-14)17(24)19-10-13-7-8-15-16(9-13)26-11-25-15/h7-9,12,14H,2-6,10-11H2,1H3,(H,19,24)/t12-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide?
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide has a molecular weight of 389.48 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide is sourced from PubChem (CID 27047581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).