2-[benzyl-[(5-chlorothiadiazol-4-yl)methyl]amino]-3-methylbutan-1-ol

C15H20ClN3OS — CID 56792918

IUPAC2-[benzyl-[(5-chlorothiadiazol-4-yl)methyl]amino]-3-methylbutan-1-ol
SMILESCC(C)C(CO)N(Cc1ccccc1)Cc1nnsc1Cl
InChIInChI=1S/C15H20ClN3OS/c1-11(2)14(10-20)19(8-12-6-4-3-5-7-12)9-13-15(16)21-18-17-13/h3-7,11,14,20H,8-10H2,1-2H3
InChIKeyRJFBKQJNFQTYTI-UHFFFAOYSA-N
MW325.87 g/mol
LogP3.21
Rot. Bonds7

About 2-[benzyl-[(5-chlorothiadiazol-4-yl)methyl]amino]-3-methylbutan-1-ol

2-[benzyl-[(5-chlorothiadiazol-4-yl)methyl]amino]-3-methylbutan-1-ol (PubChem CID 56792918) has the molecular formula C15H20ClN3OS and a molecular weight of 325.87 g/mol. Its IUPAC name is 2-[benzyl-[(5-chlorothiadiazol-4-yl)methyl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-[benzyl-[(5-chlorothiadiazol-4-yl)methyl]amino]-3-methylbutan-1-ol
PubChem CID56792918
Molecular FormulaC15H20ClN3OS
Molecular Weight325.87 g/mol
Exact Mass325.10
IUPAC Name2-[benzyl-[(5-chlorothiadiazol-4-yl)methyl]amino]-3-methylbutan-1-ol
SMILESCC(C)C(CO)N(Cc1ccccc1)Cc1nnsc1Cl
InChIInChI=1S/C15H20ClN3OS/c1-11(2)14(10-20)19(8-12-6-4-3-5-7-12)9-13-15(16)21-18-17-13/h3-7,11,14,20H,8-10H2,1-2H3
InChIKeyRJFBKQJNFQTYTI-UHFFFAOYSA-N
XLogP3.21
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.87
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]amino]-3-methylbutan-1-ol
CID 111432014
2-[benzyl(2-pyridin-2-ylethyl)amino]-3-methylbutan-1-ol
CID 111462145
2-[benzyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]-3-methylbutan-1-ol
CID 111462156
3-[benzyl-(1-hydroxy-3-methylbutan-2-yl)amino]propanoic acid
CID 119146511
2-[benzyl-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]amino]-3-methylbutan-1-ol
CID 111462171
(2S)-2-[benzyl(cyclopropyl)amino]-3-methylbutan-1-ol
CID 118917713
1-(4-chlorophenyl)-N-[(5-chlorothiadiazol-4-yl)methyl]-N-methylmethanamine
CID 47013669
5-[[benzyl-[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 98186788
N-[(1-benzylimidazol-2-yl)methyl]-1-(5-chlorothiadiazol-4-yl)-N-methylmethanamine
CID 71988775
(2S)-2-[benzyl(ethyl)amino]propan-1-ol
CID 14327251
(2S)-2-(dibenzylamino)-4-methylpentan-1-ol;hydrobromide
CID 70098322
methyl N-[(2S)-2-(dibenzylamino)-3-methylbutyl]carbamate
CID 15781131

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(5-chlorothiadiazol-4-yl)methyl]amino]-3-methylbutan-1-ol?
The IUPAC name of 2-[benzyl-[(5-chlorothiadiazol-4-yl)methyl]amino]-3-methylbutan-1-ol (CID 56792918) is 2-[benzyl-[(5-chlorothiadiazol-4-yl)methyl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for 2-[benzyl-[(5-chlorothiadiazol-4-yl)methyl]amino]-3-methylbutan-1-ol?
The canonical SMILES for 2-[benzyl-[(5-chlorothiadiazol-4-yl)methyl]amino]-3-methylbutan-1-ol is CC(C)C(CO)N(Cc1ccccc1)Cc1nnsc1Cl.
What is the InChIKey of 2-[benzyl-[(5-chlorothiadiazol-4-yl)methyl]amino]-3-methylbutan-1-ol?
The InChIKey is RJFBKQJNFQTYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3OS/c1-11(2)14(10-20)19(8-12-6-4-3-5-7-12)9-13-15(16)21-18-17-13/h3-7,11,14,20H,8-10H2,1-2H3.
What are the key properties of 2-[benzyl-[(5-chlorothiadiazol-4-yl)methyl]amino]-3-methylbutan-1-ol?
2-[benzyl-[(5-chlorothiadiazol-4-yl)methyl]amino]-3-methylbutan-1-ol has a molecular weight of 325.87 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[(5-chlorothiadiazol-4-yl)methyl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 56792918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).