(7R,7aS)-7-amino-2-[4-[1-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclopropyl]phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

C20H25N5OS — CID 87870269

IUPAC(7R,7aS)-7-amino-2-[4-[1-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclopropyl]phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCc1cnc(NCC2(c3ccc(N4CN5CC[C@@H](N)[C@H]5C4=O)cc3)CC2)s1
InChIInChI=1S/C20H25N5OS/c1-13-10-22-19(27-13)23-11-20(7-8-20)14-2-4-15(5-3-14)25-12-24-9-6-16(21)17(24)18(25)26/h2-5,10,16-17H,6-9,11-12,21H2,1H3,(H,22,23)/t16-,17+/m1/s1
InChIKeyWCKPWSKFTWGRLC-SJORKVTESA-N
MW383.52 g/mol
LogP2.30
Rot. Bonds5

About (7R,7aS)-7-amino-2-[4-[1-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclopropyl]phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

(7R,7aS)-7-amino-2-[4-[1-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclopropyl]phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (PubChem CID 87870269) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is (7R,7aS)-7-amino-2-[4-[1-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclopropyl]phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name(7R,7aS)-7-amino-2-[4-[1-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclopropyl]phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
PubChem CID87870269
Molecular FormulaC20H25N5OS
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC Name(7R,7aS)-7-amino-2-[4-[1-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclopropyl]phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCc1cnc(NCC2(c3ccc(N4CN5CC[C@@H](N)[C@H]5C4=O)cc3)CC2)s1
InChIInChI=1S/C20H25N5OS/c1-13-10-22-19(27-13)23-11-20(7-8-20)14-2-4-15(5-3-14)25-12-24-9-6-16(21)17(24)18(25)26/h2-5,10,16-17H,6-9,11-12,21H2,1H3,(H,22,23)/t16-,17+/m1/s1
InChIKeyWCKPWSKFTWGRLC-SJORKVTESA-N
XLogP2.30
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7R,7aS)-7-amino-2-[4-[1-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclopropyl]phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,7aS)-7-amino-2-[4-[1-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclopropyl]phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of (7R,7aS)-7-amino-2-[4-[1-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclopropyl]phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (CID 87870269) is (7R,7aS)-7-amino-2-[4-[1-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclopropyl]phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for (7R,7aS)-7-amino-2-[4-[1-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclopropyl]phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for (7R,7aS)-7-amino-2-[4-[1-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclopropyl]phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is Cc1cnc(NCC2(c3ccc(N4CN5CC[C@@H](N)[C@H]5C4=O)cc3)CC2)s1.
What is the InChIKey of (7R,7aS)-7-amino-2-[4-[1-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclopropyl]phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The InChIKey is WCKPWSKFTWGRLC-SJORKVTESA-N. The full InChI is InChI=1S/C20H25N5OS/c1-13-10-22-19(27-13)23-11-20(7-8-20)14-2-4-15(5-3-14)25-12-24-9-6-16(21)17(24)18(25)26/h2-5,10,16-17H,6-9,11-12,21H2,1H3,(H,22,23)/t16-,17+/m1/s1.
What are the key properties of (7R,7aS)-7-amino-2-[4-[1-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclopropyl]phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
(7R,7aS)-7-amino-2-[4-[1-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclopropyl]phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one has a molecular weight of 383.52 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,7aS)-7-amino-2-[4-[1-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclopropyl]phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 87870269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).