1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-1,4-diazepan-5-one

C26H26Cl2N4O2S — CID 68806861

IUPAC1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-1,4-diazepan-5-one
SMILESCC(C)C1=C(C(=O)N2CCNC(=O)CC2)SC2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIInChI=1S/C26H26Cl2N4O2S/c1-15(2)22-24(25(34)31-13-11-20(33)29-12-14-31)35-26-30-21(16-3-7-18(27)8-4-16)23(32(22)26)17-5-9-19(28)10-6-17/h3-10,15,21,23H,11-14H2,1-2H3,(H,29,33)/t21-,23+/m0/s1
InChIKeyVGAAMXDVLNPTSK-JTHBVZDNSA-N
MW529.49 g/mol
LogP5.41
Rot. Bonds4

About 1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-1,4-diazepan-5-one

1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-1,4-diazepan-5-one (PubChem CID 68806861) has the molecular formula C26H26Cl2N4O2S and a molecular weight of 529.49 g/mol. Its IUPAC name is 1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-1,4-diazepan-5-one
PubChem CID68806861
Molecular FormulaC26H26Cl2N4O2S
Molecular Weight529.49 g/mol
Exact Mass528.12
IUPAC Name1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-1,4-diazepan-5-one
SMILESCC(C)C1=C(C(=O)N2CCNC(=O)CC2)SC2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIInChI=1S/C26H26Cl2N4O2S/c1-15(2)22-24(25(34)31-13-11-20(33)29-12-14-31)35-26-30-21(16-3-7-18(27)8-4-16)23(32(22)26)17-5-9-19(28)10-6-17/h3-10,15,21,23H,11-14H2,1-2H3,(H,29,33)/t21-,23+/m0/s1
InChIKeyVGAAMXDVLNPTSK-JTHBVZDNSA-N
XLogP5.41
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.49
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-1,4-diazepan-5-one (CID 68806861) is 1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-1,4-diazepan-5-one is CC(C)C1=C(C(=O)N2CCNC(=O)CC2)SC2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21.
What is the InChIKey of 1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-1,4-diazepan-5-one?
The InChIKey is VGAAMXDVLNPTSK-JTHBVZDNSA-N. The full InChI is InChI=1S/C26H26Cl2N4O2S/c1-15(2)22-24(25(34)31-13-11-20(33)29-12-14-31)35-26-30-21(16-3-7-18(27)8-4-16)23(32(22)26)17-5-9-19(28)10-6-17/h3-10,15,21,23H,11-14H2,1-2H3,(H,29,33)/t21-,23+/m0/s1.
What are the key properties of 1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-1,4-diazepan-5-one?
1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-1,4-diazepan-5-one has a molecular weight of 529.49 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-1,4-diazepan-5-one is sourced from PubChem (CID 68806861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).