(7R,7aS)-7-amino-2-[4-[1-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclobutyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C21H25N5O2S — CID 87870070

IUPAC(7R,7aS)-7-amino-2-[4-[1-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclobutyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCc1cnc(NCC2(c3ccc(N4C(=O)[C@@H]5[C@H](N)CCN5C4=O)cc3)CCC2)s1
InChIInChI=1S/C21H25N5O2S/c1-13-11-23-19(29-13)24-12-21(8-2-9-21)14-3-5-15(6-4-14)26-18(27)17-16(22)7-10-25(17)20(26)28/h3-6,11,16-17H,2,7-10,12,22H2,1H3,(H,23,24)/t16-,17+/m1/s1
InChIKeyYFXCQGOEXCBCDQ-SJORKVTESA-N
MW411.53 g/mol
LogP2.85
Rot. Bonds5

About (7R,7aS)-7-amino-2-[4-[1-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclobutyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

(7R,7aS)-7-amino-2-[4-[1-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclobutyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 87870070) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is (7R,7aS)-7-amino-2-[4-[1-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclobutyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(7R,7aS)-7-amino-2-[4-[1-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclobutyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID87870070
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name(7R,7aS)-7-amino-2-[4-[1-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclobutyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCc1cnc(NCC2(c3ccc(N4C(=O)[C@@H]5[C@H](N)CCN5C4=O)cc3)CCC2)s1
InChIInChI=1S/C21H25N5O2S/c1-13-11-23-19(29-13)24-12-21(8-2-9-21)14-3-5-15(6-4-14)26-18(27)17-16(22)7-10-25(17)20(26)28/h3-6,11,16-17H,2,7-10,12,22H2,1H3,(H,23,24)/t16-,17+/m1/s1
InChIKeyYFXCQGOEXCBCDQ-SJORKVTESA-N
XLogP2.85
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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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]cyclobutyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (7R,7aS)-7-amino-2-[4-[1-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclobutyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 87870070) is (7R,7aS)-7-amino-2-[4-[1-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclobutyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (7R,7aS)-7-amino-2-[4-[1-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclobutyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (7R,7aS)-7-amino-2-[4-[1-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclobutyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is Cc1cnc(NCC2(c3ccc(N4C(=O)[C@@H]5[C@H](N)CCN5C4=O)cc3)CCC2)s1.
What is the InChIKey of (7R,7aS)-7-amino-2-[4-[1-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclobutyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is YFXCQGOEXCBCDQ-SJORKVTESA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-13-11-23-19(29-13)24-12-21(8-2-9-21)14-3-5-15(6-4-14)26-18(27)17-16(22)7-10-25(17)20(26)28/h3-6,11,16-17H,2,7-10,12,22H2,1H3,(H,23,24)/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]cyclobutyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
(7R,7aS)-7-amino-2-[4-[1-[[(5-methyl-1,3-thiazol-2-yl)amino]methyl]cyclobutyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 411.53 g/mol, XLogP of 2.85, 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]cyclobutyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 87870070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).