(3aR,5R,7aR)-N-(cyclopropylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

C16H23N3O2S — CID 97380164

IUPAC(3aR,5R,7aR)-N-(cyclopropylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCC1CC1)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2nccs2)O1
InChIInChI=1S/C16H23N3O2S/c20-16(18-9-11-1-2-11)14-4-3-12-13(21-14)5-7-19(12)10-15-17-6-8-22-15/h6,8,11-14H,1-5,7,9-10H2,(H,18,20)/t12-,13-,14-/m1/s1
InChIKeyMHVCVRNJEMJBOU-MGPQQGTHSA-N
MW321.45 g/mol
LogP1.79
Rot. Bonds5

About (3aR,5R,7aR)-N-(cyclopropylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

(3aR,5R,7aR)-N-(cyclopropylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (PubChem CID 97380164) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is (3aR,5R,7aR)-N-(cyclopropylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,5R,7aR)-N-(cyclopropylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
PubChem CID97380164
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name(3aR,5R,7aR)-N-(cyclopropylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCC1CC1)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2nccs2)O1
InChIInChI=1S/C16H23N3O2S/c20-16(18-9-11-1-2-11)14-4-3-12-13(21-14)5-7-19(12)10-15-17-6-8-22-15/h6,8,11-14H,1-5,7,9-10H2,(H,18,20)/t12-,13-,14-/m1/s1
InChIKeyMHVCVRNJEMJBOU-MGPQQGTHSA-N
XLogP1.79
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,7aR)-N-(cyclopropylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aR)-N-(cyclopropylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of (3aR,5R,7aR)-N-(cyclopropylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (CID 97380164) is (3aR,5R,7aR)-N-(cyclopropylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for (3aR,5R,7aR)-N-(cyclopropylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,5R,7aR)-N-(cyclopropylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is O=C(NCC1CC1)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2nccs2)O1.
What is the InChIKey of (3aR,5R,7aR)-N-(cyclopropylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The InChIKey is MHVCVRNJEMJBOU-MGPQQGTHSA-N. The full InChI is InChI=1S/C16H23N3O2S/c20-16(18-9-11-1-2-11)14-4-3-12-13(21-14)5-7-19(12)10-15-17-6-8-22-15/h6,8,11-14H,1-5,7,9-10H2,(H,18,20)/t12-,13-,14-/m1/s1.
What are the key properties of (3aR,5R,7aR)-N-(cyclopropylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
(3aR,5R,7aR)-N-(cyclopropylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide has a molecular weight of 321.45 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-N-(cyclopropylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 97380164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).