N-(3-bromophenyl)-4-(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide

C23H26BrN5OS — CID 42799879

IUPACN-(3-bromophenyl)-4-(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCCc1nc(N2CCN(C(=O)Nc3cccc(Br)c3)CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C23H26BrN5OS/c1-2-19-26-21(20-17-8-3-4-9-18(17)31-22(20)27-19)28-10-12-29(13-11-28)23(30)25-16-7-5-6-15(24)14-16/h5-7,14H,2-4,8-13H2,1H3,(H,25,30)
InChIKeyJNGSJUQLZVQEMX-UHFFFAOYSA-N
MW500.47 g/mol
LogP5.25
Rot. Bonds3

About N-(3-bromophenyl)-4-(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide

N-(3-bromophenyl)-4-(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 42799879) has the molecular formula C23H26BrN5OS and a molecular weight of 500.47 g/mol. Its IUPAC name is N-(3-bromophenyl)-4-(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-4-(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID42799879
Molecular FormulaC23H26BrN5OS
Molecular Weight500.47 g/mol
Exact Mass499.10
IUPAC NameN-(3-bromophenyl)-4-(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCCc1nc(N2CCN(C(=O)Nc3cccc(Br)c3)CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C23H26BrN5OS/c1-2-19-26-21(20-17-8-3-4-9-18(17)31-22(20)27-19)28-10-12-29(13-11-28)23(30)25-16-7-5-6-15(24)14-16/h5-7,14H,2-4,8-13H2,1H3,(H,25,30)
InChIKeyJNGSJUQLZVQEMX-UHFFFAOYSA-N
XLogP5.25
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.47
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-bromophenyl)-[4-(5-butyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]methanone
CID 42803424
N-[2,6-di(propan-2-yl)phenyl]-4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 42799872
4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 42799982
4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42799871
4-(2-benzyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 42799916
N-(4-ethylphenyl)-4-[(7R)-7-methyl-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 93118374
N-benzyl-4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 42799838
(2-bromophenyl)-[4-(2-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42799594
N-(3,4-dimethylphenyl)-4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]piperazine-1-carboxamide
CID 42800229
N-benzyl-4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 1468079
10-ethyl-12-(4-pyridin-2-ylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 50945640
(4-bromophenyl)-[4-(5,11-diethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]methanone
CID 42800177

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-4-(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-(3-bromophenyl)-4-(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (CID 42799879) is N-(3-bromophenyl)-4-(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(3-bromophenyl)-4-(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(3-bromophenyl)-4-(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is CCc1nc(N2CCN(C(=O)Nc3cccc(Br)c3)CC2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of N-(3-bromophenyl)-4-(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is JNGSJUQLZVQEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN5OS/c1-2-19-26-21(20-17-8-3-4-9-18(17)31-22(20)27-19)28-10-12-29(13-11-28)23(30)25-16-7-5-6-15(24)14-16/h5-7,14H,2-4,8-13H2,1H3,(H,25,30).
What are the key properties of N-(3-bromophenyl)-4-(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
N-(3-bromophenyl)-4-(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 500.47 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-4-(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 42799879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).