N-[(4-methoxyphenyl)methyl]-5-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine

C19H19N7OS2 — CID 51954962

IUPACN-[(4-methoxyphenyl)methyl]-5-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(CNc2nnc(S[C@H](C)c3nnnn3-c3ccccc3)s2)cc1
InChIInChI=1S/C19H19N7OS2/c1-13(17-21-24-25-26(17)15-6-4-3-5-7-15)28-19-23-22-18(29-19)20-12-14-8-10-16(27-2)11-9-14/h3-11,13H,12H2,1-2H3,(H,20,22)/t13-/m1/s1
InChIKeySGGGKSWNAYQECG-CYBMUJFWSA-N
MW425.54 g/mol
LogP3.99
Rot. Bonds8

About N-[(4-methoxyphenyl)methyl]-5-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine

N-[(4-methoxyphenyl)methyl]-5-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine (PubChem CID 51954962) has the molecular formula C19H19N7OS2 and a molecular weight of 425.54 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-5-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-5-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine
PubChem CID51954962
Molecular FormulaC19H19N7OS2
Molecular Weight425.54 g/mol
Exact Mass425.11
IUPAC NameN-[(4-methoxyphenyl)methyl]-5-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(CNc2nnc(S[C@H](C)c3nnnn3-c3ccccc3)s2)cc1
InChIInChI=1S/C19H19N7OS2/c1-13(17-21-24-25-26(17)15-6-4-3-5-7-15)28-19-23-22-18(29-19)20-12-14-8-10-16(27-2)11-9-14/h3-11,13H,12H2,1-2H3,(H,20,22)/t13-/m1/s1
InChIKeySGGGKSWNAYQECG-CYBMUJFWSA-N
XLogP3.99
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(3-methoxyphenyl)-5-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 46435061
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2608166
5-[(1S)-1-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-phenyltetrazole
CID 51954860
2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 17423577
N-benzyl-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 8939690
5-[1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-phenyltetrazole
CID 46435164
1-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 17455891
(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 9327334
5-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 18269339
N-(3-methoxyphenyl)-5-(1-phenyltetrazol-5-yl)sulfanyl-1,3,4-thiadiazol-2-amine
CID 17466081
2-[1-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24522124
(2S)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 9310385

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-5-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-5-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine (CID 51954962) is N-[(4-methoxyphenyl)methyl]-5-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-5-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-5-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine is COc1ccc(CNc2nnc(S[C@H](C)c3nnnn3-c3ccccc3)s2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-5-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine?
The InChIKey is SGGGKSWNAYQECG-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19N7OS2/c1-13(17-21-24-25-26(17)15-6-4-3-5-7-15)28-19-23-22-18(29-19)20-12-14-8-10-16(27-2)11-9-14/h3-11,13H,12H2,1-2H3,(H,20,22)/t13-/m1/s1.
What are the key properties of N-[(4-methoxyphenyl)methyl]-5-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine?
N-[(4-methoxyphenyl)methyl]-5-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine has a molecular weight of 425.54 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-5-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 51954962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).