(3S)-N-(5-bromo-2-pyridinyl)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-3-carboxamide

C20H20BrN5OS — CID 51961148

IUPAC(3S)-N-(5-bromo-2-pyridinyl)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(Br)cn1)[C@H]1CCCN(c2ncnc3sc4c(c23)CCC4)C1
InChIInChI=1S/C20H20BrN5OS/c21-13-6-7-16(22-9-13)25-19(27)12-3-2-8-26(10-12)18-17-14-4-1-5-15(14)28-20(17)24-11-23-18/h6-7,9,11-12H,1-5,8,10H2,(H,22,25,27)/t12-/m0/s1
InChIKeyFCPJZGNTRHZASC-LBPRGKRZSA-N
MW458.39 g/mol
LogP4.19
Rot. Bonds3

About (3S)-N-(5-bromo-2-pyridinyl)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-3-carboxamide

(3S)-N-(5-bromo-2-pyridinyl)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-3-carboxamide (PubChem CID 51961148) has the molecular formula C20H20BrN5OS and a molecular weight of 458.39 g/mol. Its IUPAC name is (3S)-N-(5-bromo-2-pyridinyl)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(5-bromo-2-pyridinyl)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-3-carboxamide
PubChem CID51961148
Molecular FormulaC20H20BrN5OS
Molecular Weight458.39 g/mol
Exact Mass457.06
IUPAC Name(3S)-N-(5-bromo-2-pyridinyl)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(Br)cn1)[C@H]1CCCN(c2ncnc3sc4c(c23)CCC4)C1
InChIInChI=1S/C20H20BrN5OS/c21-13-6-7-16(22-9-13)25-19(27)12-3-2-8-26(10-12)18-17-14-4-1-5-15(14)28-20(17)24-11-23-18/h6-7,9,11-12H,1-5,8,10H2,(H,22,25,27)/t12-/m0/s1
InChIKeyFCPJZGNTRHZASC-LBPRGKRZSA-N
XLogP4.19
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-N-(5-bromo-2-pyridinyl)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-3-carboxamide with MolForge

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Related Compounds

(3R)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 2509943
N-[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]cyclohexanecarboxamide
CID 133276960
(3S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 9283177
[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-3-yl]methanol
CID 17424305
N-[[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]acetamide
CID 133274961
12-(5-bromo-1,3-dihydroisoindol-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 133471683
(3R)-N-(5-bromo-2-pyridinyl)-1-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide
CID 95761585
N-(5-bromo-2-pyridinyl)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)piperidine-3-carboxamide
CID 133270039
4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2576052
N-(5-bromo-2-pyridinyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3771723
N-(5-bromo-2-pyridinyl)-1-(3-cyanoquinolin-4-yl)piperidine-3-carboxamide
CID 133319063
(3R)-N-(5-bromo-2-pyridinyl)-1-(2-cyclopentylacetyl)piperidine-3-carboxamide
CID 95761683

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(5-bromo-2-pyridinyl)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(5-bromo-2-pyridinyl)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-3-carboxamide (CID 51961148) is (3S)-N-(5-bromo-2-pyridinyl)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(5-bromo-2-pyridinyl)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(5-bromo-2-pyridinyl)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-3-carboxamide is O=C(Nc1ccc(Br)cn1)[C@H]1CCCN(c2ncnc3sc4c(c23)CCC4)C1.
What is the InChIKey of (3S)-N-(5-bromo-2-pyridinyl)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-3-carboxamide?
The InChIKey is FCPJZGNTRHZASC-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20BrN5OS/c21-13-6-7-16(22-9-13)25-19(27)12-3-2-8-26(10-12)18-17-14-4-1-5-15(14)28-20(17)24-11-23-18/h6-7,9,11-12H,1-5,8,10H2,(H,22,25,27)/t12-/m0/s1.
What are the key properties of (3S)-N-(5-bromo-2-pyridinyl)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-3-carboxamide?
(3S)-N-(5-bromo-2-pyridinyl)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-3-carboxamide has a molecular weight of 458.39 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(5-bromo-2-pyridinyl)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-3-carboxamide is sourced from PubChem (CID 51961148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).