(7S)-4-[(6-cyclopropylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-7-methyl-1,4-thiazepane 1,1-dioxide

C15H21N3O2S2 — CID 129401969

IUPAC(7S)-4-[(6-cyclopropylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-7-methyl-1,4-thiazepane 1,1-dioxide
SMILESC[C@H]1CCN(Cc2c(C3CC3)nc3sccn23)CCS1(=O)=O
InChIInChI=1S/C15H21N3O2S2/c1-11-4-5-17(7-9-22(11,19)20)10-13-14(12-2-3-12)16-15-18(13)6-8-21-15/h6,8,11-12H,2-5,7,9-10H2,1H3/t11-/m0/s1
InChIKeyRXESAWZHAKKRAY-NSHDSACASA-N
MW339.49 g/mol
LogP2.28
Rot. Bonds3

About (7S)-4-[(6-cyclopropylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-7-methyl-1,4-thiazepane 1,1-dioxide

(7S)-4-[(6-cyclopropylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-7-methyl-1,4-thiazepane 1,1-dioxide (PubChem CID 129401969) has the molecular formula C15H21N3O2S2 and a molecular weight of 339.49 g/mol. Its IUPAC name is (7S)-4-[(6-cyclopropylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-7-methyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name(7S)-4-[(6-cyclopropylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-7-methyl-1,4-thiazepane 1,1-dioxide
PubChem CID129401969
Molecular FormulaC15H21N3O2S2
Molecular Weight339.49 g/mol
Exact Mass339.11
IUPAC Name(7S)-4-[(6-cyclopropylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-7-methyl-1,4-thiazepane 1,1-dioxide
SMILESC[C@H]1CCN(Cc2c(C3CC3)nc3sccn23)CCS1(=O)=O
InChIInChI=1S/C15H21N3O2S2/c1-11-4-5-17(7-9-22(11,19)20)10-13-14(12-2-3-12)16-15-18(13)6-8-21-15/h6,8,11-12H,2-5,7,9-10H2,1H3/t11-/m0/s1
InChIKeyRXESAWZHAKKRAY-NSHDSACASA-N
XLogP2.28
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(7R)-4-[(6-cyclopropylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-7-methyl-1,4-thiazepane 1,1-dioxide
CID 129401968
methyl 2-[1-[(6-cyclopropylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]piperidin-4-yl]-2-hydroxyacetate
CID 75497441
6-cyclopropyl-5-ethylimidazo[2,1-b][1,3]thiazole
CID 130512598
N-[(3S)-1-[(6-cyclopropylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]piperidin-3-yl]-2-methylpropanamide
CID 97335197
(3S,4R)-1-[(6-cyclopropylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770398
5-[(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]thiophene-2-carbonitrile
CID 119049388
6-methyl-5-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazole
CID 38996171
[2-amino-6-[1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]piperidin-4-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 92640013
N,N-diethyl-1-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]piperidine-4-carboxamide
CID 3481631
5-[[3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole
CID 110104090
1-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-N-ethylpiperidine-4-carboxamide
CID 86931065
7-[(4-aminopiperidin-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride
CID 119908074

Frequently Asked Questions

What is the IUPAC name of (7S)-4-[(6-cyclopropylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-7-methyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of (7S)-4-[(6-cyclopropylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-7-methyl-1,4-thiazepane 1,1-dioxide (CID 129401969) is (7S)-4-[(6-cyclopropylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-7-methyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for (7S)-4-[(6-cyclopropylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-7-methyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for (7S)-4-[(6-cyclopropylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-7-methyl-1,4-thiazepane 1,1-dioxide is C[C@H]1CCN(Cc2c(C3CC3)nc3sccn23)CCS1(=O)=O.
What is the InChIKey of (7S)-4-[(6-cyclopropylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-7-methyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is RXESAWZHAKKRAY-NSHDSACASA-N. The full InChI is InChI=1S/C15H21N3O2S2/c1-11-4-5-17(7-9-22(11,19)20)10-13-14(12-2-3-12)16-15-18(13)6-8-21-15/h6,8,11-12H,2-5,7,9-10H2,1H3/t11-/m0/s1.
What are the key properties of (7S)-4-[(6-cyclopropylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-7-methyl-1,4-thiazepane 1,1-dioxide?
(7S)-4-[(6-cyclopropylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-7-methyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 339.49 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-[(6-cyclopropylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-7-methyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 129401969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).