tert-butyl 4-[3-[3-(1,2-benzothiazol-3-ylamino)propylcarbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C27H32N4O3S — CID 57436552

IUPACtert-butyl 4-[3-[3-(1,2-benzothiazol-3-ylamino)propylcarbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cccc(C(=O)NCCCNc3nsc4ccccc34)c2)CC1
InChIInChI=1S/C27H32N4O3S/c1-27(2,3)34-26(33)31-16-12-19(13-17-31)20-8-6-9-21(18-20)25(32)29-15-7-14-28-24-22-10-4-5-11-23(22)35-30-24/h4-6,8-12,18H,7,13-17H2,1-3H3,(H,28,30)(H,29,32)
InChIKeyYXZSKJKIHDXUSO-UHFFFAOYSA-N
MW492.65 g/mol
LogP5.55
Rot. Bonds7

About tert-butyl 4-[3-[3-(1,2-benzothiazol-3-ylamino)propylcarbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[3-[3-(1,2-benzothiazol-3-ylamino)propylcarbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 57436552) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-(1,2-benzothiazol-3-ylamino)propylcarbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[3-(1,2-benzothiazol-3-ylamino)propylcarbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID57436552
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC Nametert-butyl 4-[3-[3-(1,2-benzothiazol-3-ylamino)propylcarbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cccc(C(=O)NCCCNc3nsc4ccccc34)c2)CC1
InChIInChI=1S/C27H32N4O3S/c1-27(2,3)34-26(33)31-16-12-19(13-17-31)20-8-6-9-21(18-20)25(32)29-15-7-14-28-24-22-10-4-5-11-23(22)35-30-24/h4-6,8-12,18H,7,13-17H2,1-3H3,(H,28,30)(H,29,32)
InChIKeyYXZSKJKIHDXUSO-UHFFFAOYSA-N
XLogP5.55
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 4-[3-[3-(1,2-benzothiazol-3-ylamino)propylcarbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166095111
tert-butyl 4-[3-(1,2-benzothiazol-3-ylamino)propylamino]piperidine-1-carboxylate
CID 58727150
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
tert-butyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 86719116
tert-butyl 4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 140837257
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2H-benzotriazole-5-carboxamide
CID 11856620
tert-butyl 4-[4-(methylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 149339424
tert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122595305
tert-butyl 2-[4-[2-(1,2-benzothiazol-3-ylamino)ethylcarbamoyl]phenoxy]acetate
CID 58726992
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58913408
tert-butyl 4-(1,3-benzothiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 141422344

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-(1,2-benzothiazol-3-ylamino)propylcarbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[3-(1,2-benzothiazol-3-ylamino)propylcarbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 57436552) is tert-butyl 4-[3-[3-(1,2-benzothiazol-3-ylamino)propylcarbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[3-(1,2-benzothiazol-3-ylamino)propylcarbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[3-(1,2-benzothiazol-3-ylamino)propylcarbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cccc(C(=O)NCCCNc3nsc4ccccc34)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[3-(1,2-benzothiazol-3-ylamino)propylcarbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is YXZSKJKIHDXUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-27(2,3)34-26(33)31-16-12-19(13-17-31)20-8-6-9-21(18-20)25(32)29-15-7-14-28-24-22-10-4-5-11-23(22)35-30-24/h4-6,8-12,18H,7,13-17H2,1-3H3,(H,28,30)(H,29,32).
What are the key properties of tert-butyl 4-[3-[3-(1,2-benzothiazol-3-ylamino)propylcarbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[3-[3-(1,2-benzothiazol-3-ylamino)propylcarbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 492.65 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[3-(1,2-benzothiazol-3-ylamino)propylcarbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 57436552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).