(3-chlorophenyl)-[4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidin-1-yl]methanone

C23H24ClN3OS — CID 68824804

IUPAC(3-chlorophenyl)-[4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidin-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CCC(c2nc3c(s2)CCN(C2=CC=C2)CC3)CC1
InChIInChI=1S/C23H24ClN3OS/c24-18-4-1-3-17(15-18)23(28)27-11-7-16(8-12-27)22-25-20-9-13-26(19-5-2-6-19)14-10-21(20)29-22/h1-6,15-16H,7-14H2
InChIKeyQAGCOOWSBOWTBF-UHFFFAOYSA-N
MW425.99 g/mol
LogP4.67
Rot. Bonds3

About (3-chlorophenyl)-[4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidin-1-yl]methanone

(3-chlorophenyl)-[4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidin-1-yl]methanone (PubChem CID 68824804) has the molecular formula C23H24ClN3OS and a molecular weight of 425.99 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidin-1-yl]methanone
PubChem CID68824804
Molecular FormulaC23H24ClN3OS
Molecular Weight425.99 g/mol
Exact Mass425.13
IUPAC Name(3-chlorophenyl)-[4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidin-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CCC(c2nc3c(s2)CCN(C2=CC=C2)CC3)CC1
InChIInChI=1S/C23H24ClN3OS/c24-18-4-1-3-17(15-18)23(28)27-11-7-16(8-12-27)22-25-20-9-13-26(19-5-2-6-19)14-10-21(20)29-22/h1-6,15-16H,7-14H2
InChIKeyQAGCOOWSBOWTBF-UHFFFAOYSA-N
XLogP4.67
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.99
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-chlorophenyl)-[4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidin-1-yl]methanone with MolForge

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Related Compounds

4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidine-1-carboxylic acid
CID 68826497
[4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 68824281
(3,4-difluorophenyl)-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 110289983
pyridin-3-yl-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 110289978
[4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone
CID 68824394
N-[5-(3-chlorobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]oxolane-2-carboxamide
CID 90526005
[4-(5-chloro-1H-indol-2-yl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 84579149
(3-chlorophenyl)-[(3R)-3-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]methanone
CID 30863924
[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloroquinolin-6-yl)methanone
CID 55822610
1-(3-chlorobenzoyl)piperidine-4-carbonitrile
CID 39351559
(3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 7026509
[1-(3-chlorobenzoyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 113003036

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidin-1-yl]methanone (CID 68824804) is (3-chlorophenyl)-[4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidin-1-yl]methanone is O=C(c1cccc(Cl)c1)N1CCC(c2nc3c(s2)CCN(C2=CC=C2)CC3)CC1.
What is the InChIKey of (3-chlorophenyl)-[4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidin-1-yl]methanone?
The InChIKey is QAGCOOWSBOWTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3OS/c24-18-4-1-3-17(15-18)23(28)27-11-7-16(8-12-27)22-25-20-9-13-26(19-5-2-6-19)14-10-21(20)29-22/h1-6,15-16H,7-14H2.
What are the key properties of (3-chlorophenyl)-[4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidin-1-yl]methanone?
(3-chlorophenyl)-[4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidin-1-yl]methanone has a molecular weight of 425.99 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 68824804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).