N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

C21H28N4O3S — CID 172657420

IUPACN-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(Cc3cc(=O)n4ccsc4n3)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C21H28N4O3S/c1-13(26)22-18-6-15-9-24(10-16(15)7-19(18)28-12-14-2-3-14)11-17-8-20(27)25-4-5-29-21(25)23-17/h4-5,8,14-16,18-19H,2-3,6-7,9-12H2,1H3,(H,22,26)/t15-,16+,18-,19-/m1/s1
InChIKeyPHJKRQPCEIMAPO-UKBAYJJMSA-N
MW416.55 g/mol
LogP1.90
Rot. Bonds6

About N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 172657420) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID172657420
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC NameN-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(Cc3cc(=O)n4ccsc4n3)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C21H28N4O3S/c1-13(26)22-18-6-15-9-24(10-16(15)7-19(18)28-12-14-2-3-14)11-17-8-20(27)25-4-5-29-21(25)23-17/h4-5,8,14-16,18-19H,2-3,6-7,9-12H2,1H3,(H,22,26)/t15-,16+,18-,19-/m1/s1
InChIKeyPHJKRQPCEIMAPO-UKBAYJJMSA-N
XLogP1.90
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (CID 172657420) is N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CC(=O)N[C@@H]1C[C@@H]2CN(Cc3cc(=O)n4ccsc4n3)C[C@@H]2C[C@H]1OCC1CC1.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is PHJKRQPCEIMAPO-UKBAYJJMSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-13(26)22-18-6-15-9-24(10-16(15)7-19(18)28-12-14-2-3-14)11-17-8-20(27)25-4-5-29-21(25)23-17/h4-5,8,14-16,18-19H,2-3,6-7,9-12H2,1H3,(H,22,26)/t15-,16+,18-,19-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 416.55 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 172657420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).