(3R,7aR)-3-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepane-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one

C21H26ClN5O2S — CID 95774663

IUPAC(3R,7aR)-3-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepane-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
SMILESC[C@@]12CCC(=O)N1[C@H](C(=O)N1CCCN(Cc3cn4cc(Cl)ccc4n3)CC1)CS2
InChIInChI=1S/C21H26ClN5O2S/c1-21-6-5-19(28)27(21)17(14-30-21)20(29)25-8-2-7-24(9-10-25)12-16-13-26-11-15(22)3-4-18(26)23-16/h3-4,11,13,17H,2,5-10,12,14H2,1H3/t17-,21+/m0/s1
InChIKeyYLLGNBZSWWZMGK-LAUBAEHRSA-N
MW447.99 g/mol
LogP2.48
Rot. Bonds3

About (3R,7aR)-3-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepane-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one

(3R,7aR)-3-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepane-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one (PubChem CID 95774663) has the molecular formula C21H26ClN5O2S and a molecular weight of 447.99 g/mol. Its IUPAC name is (3R,7aR)-3-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepane-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one.

Molecular Properties

Compound Name(3R,7aR)-3-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepane-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
PubChem CID95774663
Molecular FormulaC21H26ClN5O2S
Molecular Weight447.99 g/mol
Exact Mass447.15
IUPAC Name(3R,7aR)-3-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepane-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
SMILESC[C@@]12CCC(=O)N1[C@H](C(=O)N1CCCN(Cc3cn4cc(Cl)ccc4n3)CC1)CS2
InChIInChI=1S/C21H26ClN5O2S/c1-21-6-5-19(28)27(21)17(14-30-21)20(29)25-8-2-7-24(9-10-25)12-16-13-26-11-15(22)3-4-18(26)23-16/h3-4,11,13,17H,2,5-10,12,14H2,1H3/t17-,21+/m0/s1
InChIKeyYLLGNBZSWWZMGK-LAUBAEHRSA-N
XLogP2.48
TPSA61.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R,7aR)-3-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepane-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one with MolForge

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Related Compounds

(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822573
[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone
CID 95774661
2-chloro-1-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 166403975
(3S,7aR)-7a-methyl-3-(piperidine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 94335737
[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120634963
7a-methyl-3-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 134063501
(3R,7aS)-3-[4-(2,5-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 32645019
(3S,7aS)-3-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 51927089
2-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]ethanol
CID 63310199
2-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]piperazin-1-yl]acetic acid
CID 43521849
[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 134043496
2-[4-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 55451861

Frequently Asked Questions

What is the IUPAC name of (3R,7aR)-3-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepane-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The IUPAC name of (3R,7aR)-3-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepane-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one (CID 95774663) is (3R,7aR)-3-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepane-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one.
What is the SMILES notation for (3R,7aR)-3-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepane-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The canonical SMILES for (3R,7aR)-3-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepane-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one is C[C@@]12CCC(=O)N1[C@H](C(=O)N1CCCN(Cc3cn4cc(Cl)ccc4n3)CC1)CS2.
What is the InChIKey of (3R,7aR)-3-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepane-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The InChIKey is YLLGNBZSWWZMGK-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H26ClN5O2S/c1-21-6-5-19(28)27(21)17(14-30-21)20(29)25-8-2-7-24(9-10-25)12-16-13-26-11-15(22)3-4-18(26)23-16/h3-4,11,13,17H,2,5-10,12,14H2,1H3/t17-,21+/m0/s1.
What are the key properties of (3R,7aR)-3-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepane-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
(3R,7aR)-3-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepane-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one has a molecular weight of 447.99 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aR)-3-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepane-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one is sourced from PubChem (CID 95774663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).