N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]tetrazol-5-amine

C24H22N6OS — CID 139774002

IUPACN-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]tetrazol-5-amine
SMILESCOc1ccc(Cn2nnc(Nc3cccc(C#Cc4nc(C5CCC5)cs4)c3)n2)cc1
InChIInChI=1S/C24H22N6OS/c1-31-21-11-8-18(9-12-21)15-30-28-24(27-29-30)25-20-7-2-4-17(14-20)10-13-23-26-22(16-32-23)19-5-3-6-19/h2,4,7-9,11-12,14,16,19H,3,5-6,15H2,1H3,(H,25,28)
InChIKeyDIXPGNBVSVRGOP-UHFFFAOYSA-N
MW442.55 g/mol
LogP4.60
Rot. Bonds6

About N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]tetrazol-5-amine

N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]tetrazol-5-amine (PubChem CID 139774002) has the molecular formula C24H22N6OS and a molecular weight of 442.55 g/mol. Its IUPAC name is N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]tetrazol-5-amine.

Molecular Properties

Compound NameN-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]tetrazol-5-amine
PubChem CID139774002
Molecular FormulaC24H22N6OS
Molecular Weight442.55 g/mol
Exact Mass442.16
IUPAC NameN-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]tetrazol-5-amine
SMILESCOc1ccc(Cn2nnc(Nc3cccc(C#Cc4nc(C5CCC5)cs4)c3)n2)cc1
InChIInChI=1S/C24H22N6OS/c1-31-21-11-8-18(9-12-21)15-30-28-24(27-29-30)25-20-7-2-4-17(14-20)10-13-23-26-22(16-32-23)19-5-3-6-19/h2,4,7-9,11-12,14,16,19H,3,5-6,15H2,1H3,(H,25,28)
InChIKeyDIXPGNBVSVRGOP-UHFFFAOYSA-N
XLogP4.60
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-1,3-benzoxazole
CID 139773678
5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-one
CID 139773867
ethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-[(4-methoxyphenyl)methyl]tetrazole-5-carbonyl]anilino]acetate
CID 139773746
methyl 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-5-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoate
CID 139773966
2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoyl]anilino]acetic acid
CID 139773726
2-[2-[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-4-propyl-1,3-thiazole
CID 139773591
2-[2-(3-bromophenyl)ethynyl]-4-cyclobutyl-1,3-thiazole
CID 139773659
N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-ethyl-4-(2H-tetrazol-5-yl)benzamide
CID 139773557
3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]benzamide
CID 139773937
2-[2-[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-5-methyl-4-propan-2-yl-1,3-thiazole
CID 139773609
N-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
CID 154467582
5-(3-ethynylphenyl)-2-[(4-methoxyphenyl)methyl]tetrazole
CID 139773547

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]tetrazol-5-amine?
The IUPAC name of N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]tetrazol-5-amine (CID 139774002) is N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]tetrazol-5-amine.
What is the SMILES notation for N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]tetrazol-5-amine?
The canonical SMILES for N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]tetrazol-5-amine is COc1ccc(Cn2nnc(Nc3cccc(C#Cc4nc(C5CCC5)cs4)c3)n2)cc1.
What is the InChIKey of N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]tetrazol-5-amine?
The InChIKey is DIXPGNBVSVRGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6OS/c1-31-21-11-8-18(9-12-21)15-30-28-24(27-29-30)25-20-7-2-4-17(14-20)10-13-23-26-22(16-32-23)19-5-3-6-19/h2,4,7-9,11-12,14,16,19H,3,5-6,15H2,1H3,(H,25,28).
What are the key properties of N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]tetrazol-5-amine?
N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]tetrazol-5-amine has a molecular weight of 442.55 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]tetrazol-5-amine is sourced from PubChem (CID 139774002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).