N-[1-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-3-yl]acetamide

C24H26N8O2S2 — CID 71656368

IUPACN-[1-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(C(=O)c2nnc(-c3cnc(Nc4ccc5ncsc5c4)cc3NC(C)C)s2)C1
InChIInChI=1S/C24H26N8O2S2/c1-13(2)27-19-9-21(29-15-4-5-18-20(8-15)35-12-26-18)25-10-17(19)22-30-31-23(36-22)24(34)32-7-6-16(11-32)28-14(3)33/h4-5,8-10,12-13,16H,6-7,11H2,1-3H3,(H,28,33)(H2,25,27,29)
InChIKeyOYYXHUJLHDYELY-UHFFFAOYSA-N
MW522.66 g/mol
LogP4.12
Rot. Bonds7

About N-[1-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-3-yl]acetamide

N-[1-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-3-yl]acetamide (PubChem CID 71656368) has the molecular formula C24H26N8O2S2 and a molecular weight of 522.66 g/mol. Its IUPAC name is N-[1-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-3-yl]acetamide
PubChem CID71656368
Molecular FormulaC24H26N8O2S2
Molecular Weight522.66 g/mol
Exact Mass522.16
IUPAC NameN-[1-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(C(=O)c2nnc(-c3cnc(Nc4ccc5ncsc5c4)cc3NC(C)C)s2)C1
InChIInChI=1S/C24H26N8O2S2/c1-13(2)27-19-9-21(29-15-4-5-18-20(8-15)35-12-26-18)25-10-17(19)22-30-31-23(36-22)24(34)32-7-6-16(11-32)28-14(3)33/h4-5,8-10,12-13,16H,6-7,11H2,1-3H3,(H,28,33)(H2,25,27,29)
InChIKeyOYYXHUJLHDYELY-UHFFFAOYSA-N
XLogP4.12
TPSA125.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.66
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[1-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[1-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-3-yl]acetamide (CID 71656368) is N-[1-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[1-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[1-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-3-yl]acetamide is CC(=O)NC1CCN(C(=O)c2nnc(-c3cnc(Nc4ccc5ncsc5c4)cc3NC(C)C)s2)C1.
What is the InChIKey of N-[1-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-3-yl]acetamide?
The InChIKey is OYYXHUJLHDYELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O2S2/c1-13(2)27-19-9-21(29-15-4-5-18-20(8-15)35-12-26-18)25-10-17(19)22-30-31-23(36-22)24(34)32-7-6-16(11-32)28-14(3)33/h4-5,8-10,12-13,16H,6-7,11H2,1-3H3,(H,28,33)(H2,25,27,29).
What are the key properties of N-[1-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-3-yl]acetamide?
N-[1-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-3-yl]acetamide has a molecular weight of 522.66 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 71656368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).