N-[(4-methoxyphenyl)methyl]-5-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

C19H29N4O2S2+ — CID 9476127

IUPACN-[(4-methoxyphenyl)methyl]-5-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(CNc2nnc(SC[C@@H]3C[NH+](CC(C)C)CCO3)s2)cc1
InChIInChI=1S/C19H28N4O2S2/c1-14(2)11-23-8-9-25-17(12-23)13-26-19-22-21-18(27-19)20-10-15-4-6-16(24-3)7-5-15/h4-7,14,17H,8-13H2,1-3H3,(H,20,21)/p+1/t17-/m0/s1
InChIKeyJVRBHALTRXWYND-KRWDZBQOSA-O
MW409.60 g/mol
LogP2.19
Rot. Bonds9

About N-[(4-methoxyphenyl)methyl]-5-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

N-[(4-methoxyphenyl)methyl]-5-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 9476127) has the molecular formula C19H29N4O2S2+ and a molecular weight of 409.60 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-5-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-5-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID9476127
Molecular FormulaC19H29N4O2S2+
Molecular Weight409.60 g/mol
Exact Mass409.17
IUPAC NameN-[(4-methoxyphenyl)methyl]-5-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(CNc2nnc(SC[C@@H]3C[NH+](CC(C)C)CCO3)s2)cc1
InChIInChI=1S/C19H28N4O2S2/c1-14(2)11-23-8-9-25-17(12-23)13-26-19-22-21-18(27-19)20-10-15-4-6-16(24-3)7-5-15/h4-7,14,17H,8-13H2,1-3H3,(H,20,21)/p+1/t17-/m0/s1
InChIKeyJVRBHALTRXWYND-KRWDZBQOSA-O
XLogP2.19
TPSA60.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-methoxyphenyl)methyl]-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 9476088
N-(2-fluorophenyl)-5-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 8933125
N-(2-fluorophenyl)-5-[[(2R)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 8933127
2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 17423577
N-[(4-fluorophenyl)methyl]-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 40843550
N-(4-methoxyphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2617331
(3S,5R)-3-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methyloxolan-2-one
CID 40917535
5-[2-(4-methoxyphenyl)ethylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 30932208
1-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 17455891
5-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 18269339
N-[2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]acetamide
CID 9476143
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2608166

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-5-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-5-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 9476127) is N-[(4-methoxyphenyl)methyl]-5-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-5-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-5-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is COc1ccc(CNc2nnc(SC[C@@H]3C[NH+](CC(C)C)CCO3)s2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-5-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is JVRBHALTRXWYND-KRWDZBQOSA-O. The full InChI is InChI=1S/C19H28N4O2S2/c1-14(2)11-23-8-9-25-17(12-23)13-26-19-22-21-18(27-19)20-10-15-4-6-16(24-3)7-5-15/h4-7,14,17H,8-13H2,1-3H3,(H,20,21)/p+1/t17-/m0/s1.
What are the key properties of N-[(4-methoxyphenyl)methyl]-5-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-[(4-methoxyphenyl)methyl]-5-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 409.60 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-5-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 9476127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).