tert-butyl N-[6-[(2-methyl-4-pyridinyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate

C19H20N4O3S — CID 57412031

IUPACtert-butyl N-[6-[(2-methyl-4-pyridinyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate
SMILESCc1cc(NC(=O)c2ccc3nc(NC(=O)OC(C)(C)C)sc3c2)ccn1
InChIInChI=1S/C19H20N4O3S/c1-11-9-13(7-8-20-11)21-16(24)12-5-6-14-15(10-12)27-17(22-14)23-18(25)26-19(2,3)4/h5-10H,1-4H3,(H,20,21,24)(H,22,23,25)
InChIKeyKYMVFAVSHDOSRM-UHFFFAOYSA-N
MW384.46 g/mol
LogP4.60
Rot. Bonds3

About tert-butyl N-[6-[(2-methyl-4-pyridinyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate

tert-butyl N-[6-[(2-methyl-4-pyridinyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate (PubChem CID 57412031) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is tert-butyl N-[6-[(2-methyl-4-pyridinyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[(2-methyl-4-pyridinyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate
PubChem CID57412031
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Nametert-butyl N-[6-[(2-methyl-4-pyridinyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate
SMILESCc1cc(NC(=O)c2ccc3nc(NC(=O)OC(C)(C)C)sc3c2)ccn1
InChIInChI=1S/C19H20N4O3S/c1-11-9-13(7-8-20-11)21-16(24)12-5-6-14-15(10-12)27-17(22-14)23-18(25)26-19(2,3)4/h5-10H,1-4H3,(H,20,21,24)(H,22,23,25)
InChIKeyKYMVFAVSHDOSRM-UHFFFAOYSA-N
XLogP4.60
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[(2-methyl-4-pyridinyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[(2-methyl-4-pyridinyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate (CID 57412031) is tert-butyl N-[6-[(2-methyl-4-pyridinyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[(2-methyl-4-pyridinyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[(2-methyl-4-pyridinyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate is Cc1cc(NC(=O)c2ccc3nc(NC(=O)OC(C)(C)C)sc3c2)ccn1.
What is the InChIKey of tert-butyl N-[6-[(2-methyl-4-pyridinyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate?
The InChIKey is KYMVFAVSHDOSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-11-9-13(7-8-20-11)21-16(24)12-5-6-14-15(10-12)27-17(22-14)23-18(25)26-19(2,3)4/h5-10H,1-4H3,(H,20,21,24)(H,22,23,25).
What are the key properties of tert-butyl N-[6-[(2-methyl-4-pyridinyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate?
tert-butyl N-[6-[(2-methyl-4-pyridinyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 384.46 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[(2-methyl-4-pyridinyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 57412031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).