4-(4-methyl-1,3-thiazol-2-yl)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,4-diazepane-1-carboxamide

C16H24N4O2S — CID 129378679

IUPAC4-(4-methyl-1,3-thiazol-2-yl)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,4-diazepane-1-carboxamide
SMILESCc1csc(N2CCCN(C(=O)N[C@@H]3C[C@H]4CC[C@H]3O4)CC2)n1
InChIInChI=1S/C16H24N4O2S/c1-11-10-23-16(17-11)20-6-2-5-19(7-8-20)15(21)18-13-9-12-3-4-14(13)22-12/h10,12-14H,2-9H2,1H3,(H,18,21)/t12-,13-,14-/m1/s1
InChIKeyCYSJIBAGIGWZFA-MGPQQGTHSA-N
MW336.46 g/mol
LogP1.99
Rot. Bonds2

About 4-(4-methyl-1,3-thiazol-2-yl)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,4-diazepane-1-carboxamide

4-(4-methyl-1,3-thiazol-2-yl)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,4-diazepane-1-carboxamide (PubChem CID 129378679) has the molecular formula C16H24N4O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is 4-(4-methyl-1,3-thiazol-2-yl)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(4-methyl-1,3-thiazol-2-yl)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,4-diazepane-1-carboxamide
PubChem CID129378679
Molecular FormulaC16H24N4O2S
Molecular Weight336.46 g/mol
Exact Mass336.16
IUPAC Name4-(4-methyl-1,3-thiazol-2-yl)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,4-diazepane-1-carboxamide
SMILESCc1csc(N2CCCN(C(=O)N[C@@H]3C[C@H]4CC[C@H]3O4)CC2)n1
InChIInChI=1S/C16H24N4O2S/c1-11-10-23-16(17-11)20-6-2-5-19(7-8-20)15(21)18-13-9-12-3-4-14(13)22-12/h10,12-14H,2-9H2,1H3,(H,18,21)/t12-,13-,14-/m1/s1
InChIKeyCYSJIBAGIGWZFA-MGPQQGTHSA-N
XLogP1.99
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(4-methyl-1,3-thiazol-2-yl)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,4-diazepane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1,3-thiazol-2-yl)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(4-methyl-1,3-thiazol-2-yl)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,4-diazepane-1-carboxamide (CID 129378679) is 4-(4-methyl-1,3-thiazol-2-yl)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(4-methyl-1,3-thiazol-2-yl)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(4-methyl-1,3-thiazol-2-yl)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,4-diazepane-1-carboxamide is Cc1csc(N2CCCN(C(=O)N[C@@H]3C[C@H]4CC[C@H]3O4)CC2)n1.
What is the InChIKey of 4-(4-methyl-1,3-thiazol-2-yl)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is CYSJIBAGIGWZFA-MGPQQGTHSA-N. The full InChI is InChI=1S/C16H24N4O2S/c1-11-10-23-16(17-11)20-6-2-5-19(7-8-20)15(21)18-13-9-12-3-4-14(13)22-12/h10,12-14H,2-9H2,1H3,(H,18,21)/t12-,13-,14-/m1/s1.
What are the key properties of 4-(4-methyl-1,3-thiazol-2-yl)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,4-diazepane-1-carboxamide?
4-(4-methyl-1,3-thiazol-2-yl)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 336.46 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1,3-thiazol-2-yl)-N-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 129378679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).