(3-aminocyclohexyl)-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]methanol

C18H28N4O2S2 — CID 146646174

IUPAC(3-aminocyclohexyl)-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]methanol
SMILESCC(C)(C)c1cnc(CSc2cnc(NC(O)C3CCCC(N)C3)s2)o1
InChIInChI=1S/C18H28N4O2S2/c1-18(2,3)13-8-20-14(24-13)10-25-15-9-21-17(26-15)22-16(23)11-5-4-6-12(19)7-11/h8-9,11-12,16,23H,4-7,10,19H2,1-3H3,(H,21,22)
InChIKeyOHMMNQQGHONNBQ-UHFFFAOYSA-N
MW396.58 g/mol
LogP3.97
Rot. Bonds6

About (3-aminocyclohexyl)-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]methanol

(3-aminocyclohexyl)-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]methanol (PubChem CID 146646174) has the molecular formula C18H28N4O2S2 and a molecular weight of 396.58 g/mol. Its IUPAC name is (3-aminocyclohexyl)-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]methanol.

Molecular Properties

Compound Name(3-aminocyclohexyl)-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]methanol
PubChem CID146646174
Molecular FormulaC18H28N4O2S2
Molecular Weight396.58 g/mol
Exact Mass396.17
IUPAC Name(3-aminocyclohexyl)-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]methanol
SMILESCC(C)(C)c1cnc(CSc2cnc(NC(O)C3CCCC(N)C3)s2)o1
InChIInChI=1S/C18H28N4O2S2/c1-18(2,3)13-8-20-14(24-13)10-25-15-9-21-17(26-15)22-16(23)11-5-4-6-12(19)7-11/h8-9,11-12,16,23H,4-7,10,19H2,1-3H3,(H,21,22)
InChIKeyOHMMNQQGHONNBQ-UHFFFAOYSA-N
XLogP3.97
TPSA97.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-aminocyclohexyl)-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]methanol?
The IUPAC name of (3-aminocyclohexyl)-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]methanol (CID 146646174) is (3-aminocyclohexyl)-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]methanol.
What is the SMILES notation for (3-aminocyclohexyl)-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]methanol?
The canonical SMILES for (3-aminocyclohexyl)-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]methanol is CC(C)(C)c1cnc(CSc2cnc(NC(O)C3CCCC(N)C3)s2)o1.
What is the InChIKey of (3-aminocyclohexyl)-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]methanol?
The InChIKey is OHMMNQQGHONNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2S2/c1-18(2,3)13-8-20-14(24-13)10-25-15-9-21-17(26-15)22-16(23)11-5-4-6-12(19)7-11/h8-9,11-12,16,23H,4-7,10,19H2,1-3H3,(H,21,22).
What are the key properties of (3-aminocyclohexyl)-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]methanol?
(3-aminocyclohexyl)-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]methanol has a molecular weight of 396.58 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminocyclohexyl)-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]methanol is sourced from PubChem (CID 146646174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).