[4-[(R)-[(5-methyl-1,3,4-thiadiazol-2-yl)methylamino]-phenylmethyl]oxan-4-yl]methanol

C17H23N3O2S — CID 164642115

IUPAC[4-[(R)-[(5-methyl-1,3,4-thiadiazol-2-yl)methylamino]-phenylmethyl]oxan-4-yl]methanol
SMILESCc1nnc(CN[C@H](c2ccccc2)C2(CO)CCOCC2)s1
InChIInChI=1S/C17H23N3O2S/c1-13-19-20-15(23-13)11-18-16(14-5-3-2-4-6-14)17(12-21)7-9-22-10-8-17/h2-6,16,18,21H,7-12H2,1H3/t16-/m1/s1
InChIKeyKXWOFVJPJQHMSZ-MRXNPFEDSA-N
MW333.46 g/mol
LogP2.47
Rot. Bonds6

About [4-[(R)-[(5-methyl-1,3,4-thiadiazol-2-yl)methylamino]-phenylmethyl]oxan-4-yl]methanol

[4-[(R)-[(5-methyl-1,3,4-thiadiazol-2-yl)methylamino]-phenylmethyl]oxan-4-yl]methanol (PubChem CID 164642115) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is [4-[(R)-[(5-methyl-1,3,4-thiadiazol-2-yl)methylamino]-phenylmethyl]oxan-4-yl]methanol.

Molecular Properties

Compound Name[4-[(R)-[(5-methyl-1,3,4-thiadiazol-2-yl)methylamino]-phenylmethyl]oxan-4-yl]methanol
PubChem CID164642115
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name[4-[(R)-[(5-methyl-1,3,4-thiadiazol-2-yl)methylamino]-phenylmethyl]oxan-4-yl]methanol
SMILESCc1nnc(CN[C@H](c2ccccc2)C2(CO)CCOCC2)s1
InChIInChI=1S/C17H23N3O2S/c1-13-19-20-15(23-13)11-18-16(14-5-3-2-4-6-14)17(12-21)7-9-22-10-8-17/h2-6,16,18,21H,7-12H2,1H3/t16-/m1/s1
InChIKeyKXWOFVJPJQHMSZ-MRXNPFEDSA-N
XLogP2.47
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(R)-[(5-methyl-1,3,4-thiadiazol-2-yl)methylamino]-phenylmethyl]oxan-4-yl]methanol?
The IUPAC name of [4-[(R)-[(5-methyl-1,3,4-thiadiazol-2-yl)methylamino]-phenylmethyl]oxan-4-yl]methanol (CID 164642115) is [4-[(R)-[(5-methyl-1,3,4-thiadiazol-2-yl)methylamino]-phenylmethyl]oxan-4-yl]methanol.
What is the SMILES notation for [4-[(R)-[(5-methyl-1,3,4-thiadiazol-2-yl)methylamino]-phenylmethyl]oxan-4-yl]methanol?
The canonical SMILES for [4-[(R)-[(5-methyl-1,3,4-thiadiazol-2-yl)methylamino]-phenylmethyl]oxan-4-yl]methanol is Cc1nnc(CN[C@H](c2ccccc2)C2(CO)CCOCC2)s1.
What is the InChIKey of [4-[(R)-[(5-methyl-1,3,4-thiadiazol-2-yl)methylamino]-phenylmethyl]oxan-4-yl]methanol?
The InChIKey is KXWOFVJPJQHMSZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-13-19-20-15(23-13)11-18-16(14-5-3-2-4-6-14)17(12-21)7-9-22-10-8-17/h2-6,16,18,21H,7-12H2,1H3/t16-/m1/s1.
What are the key properties of [4-[(R)-[(5-methyl-1,3,4-thiadiazol-2-yl)methylamino]-phenylmethyl]oxan-4-yl]methanol?
[4-[(R)-[(5-methyl-1,3,4-thiadiazol-2-yl)methylamino]-phenylmethyl]oxan-4-yl]methanol has a molecular weight of 333.46 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(R)-[(5-methyl-1,3,4-thiadiazol-2-yl)methylamino]-phenylmethyl]oxan-4-yl]methanol is sourced from PubChem (CID 164642115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).