tert-butyl 6-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H24N4O3S — CID 87210195

IUPACtert-butyl 6-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1cnc(NC(=O)Nc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3)s1
InChIInChI=1S/C19H24N4O3S/c1-12-10-20-17(27-12)22-16(24)21-15-6-5-14-11-23(8-7-13(14)9-15)18(25)26-19(2,3)4/h5-6,9-10H,7-8,11H2,1-4H3,(H2,20,21,22,24)
InChIKeyOXTOYCARAQHYFS-UHFFFAOYSA-N
MW388.49 g/mol
LogP4.39
Rot. Bonds2

About tert-butyl 6-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 87210195) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is tert-butyl 6-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID87210195
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Nametert-butyl 6-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1cnc(NC(=O)Nc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3)s1
InChIInChI=1S/C19H24N4O3S/c1-12-10-20-17(27-12)22-16(24)21-15-6-5-14-11-23(8-7-13(14)9-15)18(25)26-19(2,3)4/h5-6,9-10H,7-8,11H2,1-4H3,(H2,20,21,22,24)
InChIKeyOXTOYCARAQHYFS-UHFFFAOYSA-N
XLogP4.39
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 87210195) is tert-butyl 6-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1cnc(NC(=O)Nc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3)s1.
What is the InChIKey of tert-butyl 6-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is OXTOYCARAQHYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-12-10-20-17(27-12)22-16(24)21-15-6-5-14-11-23(8-7-13(14)9-15)18(25)26-19(2,3)4/h5-6,9-10H,7-8,11H2,1-4H3,(H2,20,21,22,24).
What are the key properties of tert-butyl 6-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 388.49 g/mol, XLogP of 4.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 87210195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).