3-[[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methylamino]methyl]piperidin-3-ol

C12H21N3OS2 — CID 70740378

IUPAC3-[[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methylamino]methyl]piperidin-3-ol
SMILESCSCc1nc(CNCC2(O)CCCNC2)cs1
InChIInChI=1S/C12H21N3OS2/c1-17-7-11-15-10(6-18-11)5-14-9-12(16)3-2-4-13-8-12/h6,13-14,16H,2-5,7-9H2,1H3
InChIKeyKEJKDUUDNHQKLQ-UHFFFAOYSA-N
MW287.45 g/mol
LogP1.21
Rot. Bonds6

About 3-[[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methylamino]methyl]piperidin-3-ol

3-[[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methylamino]methyl]piperidin-3-ol (PubChem CID 70740378) has the molecular formula C12H21N3OS2 and a molecular weight of 287.45 g/mol. Its IUPAC name is 3-[[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methylamino]methyl]piperidin-3-ol.

Molecular Properties

Compound Name3-[[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methylamino]methyl]piperidin-3-ol
PubChem CID70740378
Molecular FormulaC12H21N3OS2
Molecular Weight287.45 g/mol
Exact Mass287.11
IUPAC Name3-[[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methylamino]methyl]piperidin-3-ol
SMILESCSCc1nc(CNCC2(O)CCCNC2)cs1
InChIInChI=1S/C12H21N3OS2/c1-17-7-11-15-10(6-18-11)5-14-9-12(16)3-2-4-13-8-12/h6,13-14,16H,2-5,7-9H2,1H3
InChIKeyKEJKDUUDNHQKLQ-UHFFFAOYSA-N
XLogP1.21
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methylamino]methyl]piperidin-3-ol?
The IUPAC name of 3-[[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methylamino]methyl]piperidin-3-ol (CID 70740378) is 3-[[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methylamino]methyl]piperidin-3-ol.
What is the SMILES notation for 3-[[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methylamino]methyl]piperidin-3-ol?
The canonical SMILES for 3-[[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methylamino]methyl]piperidin-3-ol is CSCc1nc(CNCC2(O)CCCNC2)cs1.
What is the InChIKey of 3-[[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methylamino]methyl]piperidin-3-ol?
The InChIKey is KEJKDUUDNHQKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS2/c1-17-7-11-15-10(6-18-11)5-14-9-12(16)3-2-4-13-8-12/h6,13-14,16H,2-5,7-9H2,1H3.
What are the key properties of 3-[[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methylamino]methyl]piperidin-3-ol?
3-[[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methylamino]methyl]piperidin-3-ol has a molecular weight of 287.45 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methylamino]methyl]piperidin-3-ol is sourced from PubChem (CID 70740378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).