N-[(3R,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide

C15H21N3O2S — CID 98777444

IUPACN-[(3R,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(N[C@@H]1CN(CC2CC2)[C@@H]2CCCO[C@@H]21)c1cscn1
InChIInChI=1S/C15H21N3O2S/c19-15(12-8-21-9-16-12)17-11-7-18(6-10-3-4-10)13-2-1-5-20-14(11)13/h8-11,13-14H,1-7H2,(H,17,19)/t11-,13-,14-/m1/s1
InChIKeyHCDRUBXPKNYYBB-MRVWCRGKSA-N
MW307.42 g/mol
LogP1.51
Rot. Bonds4

About N-[(3R,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide

N-[(3R,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide (PubChem CID 98777444) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-[(3R,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide
PubChem CID98777444
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC NameN-[(3R,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(N[C@@H]1CN(CC2CC2)[C@@H]2CCCO[C@@H]21)c1cscn1
InChIInChI=1S/C15H21N3O2S/c19-15(12-8-21-9-16-12)17-11-7-18(6-10-3-4-10)13-2-1-5-20-14(11)13/h8-11,13-14H,1-7H2,(H,17,19)/t11-,13-,14-/m1/s1
InChIKeyHCDRUBXPKNYYBB-MRVWCRGKSA-N
XLogP1.51
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3R,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(3R,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide (CID 98777444) is N-[(3R,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(3R,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(3R,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide is O=C(N[C@@H]1CN(CC2CC2)[C@@H]2CCCO[C@@H]21)c1cscn1.
What is the InChIKey of N-[(3R,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is HCDRUBXPKNYYBB-MRVWCRGKSA-N. The full InChI is InChI=1S/C15H21N3O2S/c19-15(12-8-21-9-16-12)17-11-7-18(6-10-3-4-10)13-2-1-5-20-14(11)13/h8-11,13-14H,1-7H2,(H,17,19)/t11-,13-,14-/m1/s1.
What are the key properties of N-[(3R,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide?
N-[(3R,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 307.42 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 98777444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).