N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylpyrrolidine-1-carboxamide

C21H21N7OS — CID 134399043

IUPACN-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylpyrrolidine-1-carboxamide
SMILESCC1CCN(C(=O)Nc2cccc(-c3nnc(Nc4ccc5[nH]ncc5c4)s3)c2)C1
InChIInChI=1S/C21H21N7OS/c1-13-7-8-28(12-13)21(29)24-16-4-2-3-14(9-16)19-26-27-20(30-19)23-17-5-6-18-15(10-17)11-22-25-18/h2-6,9-11,13H,7-8,12H2,1H3,(H,22,25)(H,23,27)(H,24,29)
InChIKeyPPRAMFDHYROGOH-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.70
Rot. Bonds4

About N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylpyrrolidine-1-carboxamide

N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylpyrrolidine-1-carboxamide (PubChem CID 134399043) has the molecular formula C21H21N7OS and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylpyrrolidine-1-carboxamide
PubChem CID134399043
Molecular FormulaC21H21N7OS
Molecular Weight419.51 g/mol
Exact Mass419.15
IUPAC NameN-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylpyrrolidine-1-carboxamide
SMILESCC1CCN(C(=O)Nc2cccc(-c3nnc(Nc4ccc5[nH]ncc5c4)s3)c2)C1
InChIInChI=1S/C21H21N7OS/c1-13-7-8-28(12-13)21(29)24-16-4-2-3-14(9-16)19-26-27-20(30-19)23-17-5-6-18-15(10-17)11-22-25-18/h2-6,9-11,13H,7-8,12H2,1H3,(H,22,25)(H,23,27)(H,24,29)
InChIKeyPPRAMFDHYROGOH-UHFFFAOYSA-N
XLogP4.70
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylpyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylpyrrolidine-1-carboxamide (CID 134399043) is N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylpyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylpyrrolidine-1-carboxamide is CC1CCN(C(=O)Nc2cccc(-c3nnc(Nc4ccc5[nH]ncc5c4)s3)c2)C1.
What is the InChIKey of N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylpyrrolidine-1-carboxamide?
The InChIKey is PPRAMFDHYROGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7OS/c1-13-7-8-28(12-13)21(29)24-16-4-2-3-14(9-16)19-26-27-20(30-19)23-17-5-6-18-15(10-17)11-22-25-18/h2-6,9-11,13H,7-8,12H2,1H3,(H,22,25)(H,23,27)(H,24,29).
What are the key properties of N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylpyrrolidine-1-carboxamide?
N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylpyrrolidine-1-carboxamide has a molecular weight of 419.51 g/mol, XLogP of 4.70, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 134399043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).