4-methyl-N-[[(1S,5S,6R,7R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide

C20H31N3O2S — CID 154818752

IUPAC4-methyl-N-[[(1S,5S,6R,7R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide
SMILESCc1nc(CN2C[C@@H]3[C@H](CNC(=O)CCC(C)C)[C@H]4CC[C@]3(C2)O4)cs1
InChIInChI=1S/C20H31N3O2S/c1-13(2)4-5-19(24)21-8-16-17-10-23(9-15-11-26-14(3)22-15)12-20(17)7-6-18(16)25-20/h11,13,16-18H,4-10,12H2,1-3H3,(H,21,24)/t16-,17+,18+,20+/m0/s1
InChIKeySTGIKIAXJBHKPA-JRBPQWBISA-N
MW377.55 g/mol
LogP2.98
Rot. Bonds7

About 4-methyl-N-[[(1S,5S,6R,7R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide

4-methyl-N-[[(1S,5S,6R,7R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide (PubChem CID 154818752) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is 4-methyl-N-[[(1S,5S,6R,7R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide.

Molecular Properties

Compound Name4-methyl-N-[[(1S,5S,6R,7R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide
PubChem CID154818752
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC Name4-methyl-N-[[(1S,5S,6R,7R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide
SMILESCc1nc(CN2C[C@@H]3[C@H](CNC(=O)CCC(C)C)[C@H]4CC[C@]3(C2)O4)cs1
InChIInChI=1S/C20H31N3O2S/c1-13(2)4-5-19(24)21-8-16-17-10-23(9-15-11-26-14(3)22-15)12-20(17)7-6-18(16)25-20/h11,13,16-18H,4-10,12H2,1-3H3,(H,21,24)/t16-,17+,18+,20+/m0/s1
InChIKeySTGIKIAXJBHKPA-JRBPQWBISA-N
XLogP2.98
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-methyl-N-[[(1S,5S,6R,7R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[(1S,5S,6R,7R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide?
The IUPAC name of 4-methyl-N-[[(1S,5S,6R,7R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide (CID 154818752) is 4-methyl-N-[[(1S,5S,6R,7R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide.
What is the SMILES notation for 4-methyl-N-[[(1S,5S,6R,7R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide?
The canonical SMILES for 4-methyl-N-[[(1S,5S,6R,7R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide is Cc1nc(CN2C[C@@H]3[C@H](CNC(=O)CCC(C)C)[C@H]4CC[C@]3(C2)O4)cs1.
What is the InChIKey of 4-methyl-N-[[(1S,5S,6R,7R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide?
The InChIKey is STGIKIAXJBHKPA-JRBPQWBISA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-13(2)4-5-19(24)21-8-16-17-10-23(9-15-11-26-14(3)22-15)12-20(17)7-6-18(16)25-20/h11,13,16-18H,4-10,12H2,1-3H3,(H,21,24)/t16-,17+,18+,20+/m0/s1.
What are the key properties of 4-methyl-N-[[(1S,5S,6R,7R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide?
4-methyl-N-[[(1S,5S,6R,7R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide has a molecular weight of 377.55 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[(1S,5S,6R,7R)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide is sourced from PubChem (CID 154818752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).