tert-butyl N-[1-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate

C24H29N7O3S — CID 135162562

IUPACtert-butyl N-[1-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESCC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1-c1nnc(C(C)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C24H29N7O3S/c1-13(2)27-18-10-20(29-15-7-8-17-19(9-15)35-12-26-17)25-11-16(18)22-31-30-21(33-22)14(3)28-23(32)34-24(4,5)6/h7-14H,1-6H3,(H,28,32)(H2,25,27,29)
InChIKeyLUNIROLIKNTEGN-UHFFFAOYSA-N
MW495.61 g/mol
LogP5.89
Rot. Bonds7

About tert-butyl N-[1-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate

tert-butyl N-[1-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate (PubChem CID 135162562) has the molecular formula C24H29N7O3S and a molecular weight of 495.61 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
PubChem CID135162562
Molecular FormulaC24H29N7O3S
Molecular Weight495.61 g/mol
Exact Mass495.21
IUPAC Nametert-butyl N-[1-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESCC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1-c1nnc(C(C)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C24H29N7O3S/c1-13(2)27-18-10-20(29-15-7-8-17-19(9-15)35-12-26-17)25-11-16(18)22-31-30-21(33-22)14(3)28-23(32)34-24(4,5)6/h7-14H,1-6H3,(H,28,32)(H2,25,27,29)
InChIKeyLUNIROLIKNTEGN-UHFFFAOYSA-N
XLogP5.89
TPSA127.09 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate (CID 135162562) is tert-butyl N-[1-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate is CC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1-c1nnc(C(C)NC(=O)OC(C)(C)C)o1.
What is the InChIKey of tert-butyl N-[1-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The InChIKey is LUNIROLIKNTEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3S/c1-13(2)27-18-10-20(29-15-7-8-17-19(9-15)35-12-26-17)25-11-16(18)22-31-30-21(33-22)14(3)28-23(32)34-24(4,5)6/h7-14H,1-6H3,(H,28,32)(H2,25,27,29).
What are the key properties of tert-butyl N-[1-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
tert-butyl N-[1-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate has a molecular weight of 495.61 g/mol, XLogP of 5.89, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 135162562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).