tert-butyl 4-[[2-chloro-6-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-4-pyridinyl]sulfanyl]piperidine-1-carboxylate

C24H33ClN4O2S2 — CID 144988098

IUPACtert-butyl 4-[[2-chloro-6-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-4-pyridinyl]sulfanyl]piperidine-1-carboxylate
SMILESCC1(C)CCc2nc(Nc3cc(SC4CCN(C(=O)OC(C)(C)C)CC4)cc(Cl)n3)sc2C1
InChIInChI=1S/C24H33ClN4O2S2/c1-23(2,3)31-22(30)29-10-7-15(8-11-29)32-16-12-19(25)27-20(13-16)28-21-26-17-6-9-24(4,5)14-18(17)33-21/h12-13,15H,6-11,14H2,1-5H3,(H,26,27,28)
InChIKeyPFHWKKVWKKSYLM-UHFFFAOYSA-N
MW509.14 g/mol
LogP6.94
Rot. Bonds4

About tert-butyl 4-[[2-chloro-6-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-4-pyridinyl]sulfanyl]piperidine-1-carboxylate

tert-butyl 4-[[2-chloro-6-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-4-pyridinyl]sulfanyl]piperidine-1-carboxylate (PubChem CID 144988098) has the molecular formula C24H33ClN4O2S2 and a molecular weight of 509.14 g/mol. Its IUPAC name is tert-butyl 4-[[2-chloro-6-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-4-pyridinyl]sulfanyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-chloro-6-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-4-pyridinyl]sulfanyl]piperidine-1-carboxylate
PubChem CID144988098
Molecular FormulaC24H33ClN4O2S2
Molecular Weight509.14 g/mol
Exact Mass508.17
IUPAC Nametert-butyl 4-[[2-chloro-6-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-4-pyridinyl]sulfanyl]piperidine-1-carboxylate
SMILESCC1(C)CCc2nc(Nc3cc(SC4CCN(C(=O)OC(C)(C)C)CC4)cc(Cl)n3)sc2C1
InChIInChI=1S/C24H33ClN4O2S2/c1-23(2,3)31-22(30)29-10-7-15(8-11-29)32-16-12-19(25)27-20(13-16)28-21-26-17-6-9-24(4,5)14-18(17)33-21/h12-13,15H,6-11,14H2,1-5H3,(H,26,27,28)
InChIKeyPFHWKKVWKKSYLM-UHFFFAOYSA-N
XLogP6.94
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.14
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[2-chloro-6-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-4-pyridinyl]sulfanyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750
tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate
CID 122503159
tert-butyl 4-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate
CID 71303102
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
tert-butyl 2-(propan-2-ylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 62956988
tert-butyl 2-[(2,5-dichlorobenzoyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 24631573
tert-butyl 2-[(3,6-dichloropyridine-2-carbonyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 46577352
tert-butyl 2-(2-methoxyethylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 62957691
tert-butyl 3-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 175075938
tert-butyl 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 24649996
tert-butyl 4-[[(6-chloro-2-pyridinyl)amino]carbamoyl]piperidine-1-carboxylate
CID 84819019
tert-butyl 2-[[2-(2,6-dichlorophenyl)acetyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 46603613

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-chloro-6-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-4-pyridinyl]sulfanyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-chloro-6-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-4-pyridinyl]sulfanyl]piperidine-1-carboxylate (CID 144988098) is tert-butyl 4-[[2-chloro-6-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-4-pyridinyl]sulfanyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-chloro-6-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-4-pyridinyl]sulfanyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-chloro-6-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-4-pyridinyl]sulfanyl]piperidine-1-carboxylate is CC1(C)CCc2nc(Nc3cc(SC4CCN(C(=O)OC(C)(C)C)CC4)cc(Cl)n3)sc2C1.
What is the InChIKey of tert-butyl 4-[[2-chloro-6-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-4-pyridinyl]sulfanyl]piperidine-1-carboxylate?
The InChIKey is PFHWKKVWKKSYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4O2S2/c1-23(2,3)31-22(30)29-10-7-15(8-11-29)32-16-12-19(25)27-20(13-16)28-21-26-17-6-9-24(4,5)14-18(17)33-21/h12-13,15H,6-11,14H2,1-5H3,(H,26,27,28).
What are the key properties of tert-butyl 4-[[2-chloro-6-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-4-pyridinyl]sulfanyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-chloro-6-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-4-pyridinyl]sulfanyl]piperidine-1-carboxylate has a molecular weight of 509.14 g/mol, XLogP of 6.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-chloro-6-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-4-pyridinyl]sulfanyl]piperidine-1-carboxylate is sourced from PubChem (CID 144988098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).