5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3-methyl-7,8-dihydro-6H-[1,2]oxazolo[4,5-c]azepin-4-one

C21H25N5O2S — CID 146344645

IUPAC5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3-methyl-7,8-dihydro-6H-[1,2]oxazolo[4,5-c]azepin-4-one
SMILESCc1noc2c1C(=O)N(CCN1CCN(c3nsc4ccccc34)CC1)CCC2
InChIInChI=1S/C21H25N5O2S/c1-15-19-17(28-22-15)6-4-8-26(21(19)27)14-11-24-9-12-25(13-10-24)20-16-5-2-3-7-18(16)29-23-20/h2-3,5,7H,4,6,8-14H2,1H3
InChIKeyYIQYUPAUTXPUPU-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.80
Rot. Bonds4

About 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3-methyl-7,8-dihydro-6H-[1,2]oxazolo[4,5-c]azepin-4-one

5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3-methyl-7,8-dihydro-6H-[1,2]oxazolo[4,5-c]azepin-4-one (PubChem CID 146344645) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3-methyl-7,8-dihydro-6H-[1,2]oxazolo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3-methyl-7,8-dihydro-6H-[1,2]oxazolo[4,5-c]azepin-4-one
PubChem CID146344645
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3-methyl-7,8-dihydro-6H-[1,2]oxazolo[4,5-c]azepin-4-one
SMILESCc1noc2c1C(=O)N(CCN1CCN(c3nsc4ccccc34)CC1)CCC2
InChIInChI=1S/C21H25N5O2S/c1-15-19-17(28-22-15)6-4-8-26(21(19)27)14-11-24-9-12-25(13-10-24)20-16-5-2-3-7-18(16)29-23-20/h2-3,5,7H,4,6,8-14H2,1H3
InChIKeyYIQYUPAUTXPUPU-UHFFFAOYSA-N
XLogP2.80
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3-methyl-7,8-dihydro-6H-[1,2]oxazolo[4,5-c]azepin-4-one with MolForge

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Related Compounds

5-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-3-methyl-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridin-4-one
CID 146344003
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2-methyl-7,8-dihydro-6H-[1,3]oxazolo[5,4-c]azepin-4-one
CID 146641081
7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-methyl-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one
CID 146343571
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one
CID 146343562
7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,3-dimethyl-5,6-dihydroimidazo[1,5-a]pyrazin-8-one
CID 170960944
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-methyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one
CID 146344036
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-methyl-6,7-dihydroimidazo[4,5-c]pyridin-4-one
CID 146343639
7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-5,6-dihydroimidazo[1,5-a]pyrazin-8-one
CID 170960938
3-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 15057460
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine
CID 66801585
2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-3H-isoindol-1-one
CID 67836068
7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-8-oxo-5,6-dihydro-2,7-naphthyridine-3-carbonitrile
CID 146309246

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3-methyl-7,8-dihydro-6H-[1,2]oxazolo[4,5-c]azepin-4-one?
The IUPAC name of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3-methyl-7,8-dihydro-6H-[1,2]oxazolo[4,5-c]azepin-4-one (CID 146344645) is 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3-methyl-7,8-dihydro-6H-[1,2]oxazolo[4,5-c]azepin-4-one.
What is the SMILES notation for 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3-methyl-7,8-dihydro-6H-[1,2]oxazolo[4,5-c]azepin-4-one?
The canonical SMILES for 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3-methyl-7,8-dihydro-6H-[1,2]oxazolo[4,5-c]azepin-4-one is Cc1noc2c1C(=O)N(CCN1CCN(c3nsc4ccccc34)CC1)CCC2.
What is the InChIKey of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3-methyl-7,8-dihydro-6H-[1,2]oxazolo[4,5-c]azepin-4-one?
The InChIKey is YIQYUPAUTXPUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-15-19-17(28-22-15)6-4-8-26(21(19)27)14-11-24-9-12-25(13-10-24)20-16-5-2-3-7-18(16)29-23-20/h2-3,5,7H,4,6,8-14H2,1H3.
What are the key properties of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3-methyl-7,8-dihydro-6H-[1,2]oxazolo[4,5-c]azepin-4-one?
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3-methyl-7,8-dihydro-6H-[1,2]oxazolo[4,5-c]azepin-4-one has a molecular weight of 411.53 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3-methyl-7,8-dihydro-6H-[1,2]oxazolo[4,5-c]azepin-4-one is sourced from PubChem (CID 146344645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).