N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[1-[3-(1H-indol-3-yl)prop-2-enoyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide

C29H32N6O2S — CID 3702689

IUPACN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[1-[3-(1H-indol-3-yl)prop-2-enoyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2nnc(C(C)(C)C)s2)c(C2CCN(C(=O)C=Cc3c[nH]c4ccccc34)CC2)n1
InChIInChI=1S/C29H32N6O2S/c1-18-9-11-22(26(37)32-28-34-33-27(38-28)29(2,3)4)25(31-18)19-13-15-35(16-14-19)24(36)12-10-20-17-30-23-8-6-5-7-21(20)23/h5-12,17,19,30H,13-16H2,1-4H3,(H,32,34,37)
InChIKeyPKFQNSUZFXUXJW-UHFFFAOYSA-N
MW528.68 g/mol
LogP5.69
Rot. Bonds5

About N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[1-[3-(1H-indol-3-yl)prop-2-enoyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[1-[3-(1H-indol-3-yl)prop-2-enoyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide (PubChem CID 3702689) has the molecular formula C29H32N6O2S and a molecular weight of 528.68 g/mol. Its IUPAC name is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[1-[3-(1H-indol-3-yl)prop-2-enoyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[1-[3-(1H-indol-3-yl)prop-2-enoyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide
PubChem CID3702689
Molecular FormulaC29H32N6O2S
Molecular Weight528.68 g/mol
Exact Mass528.23
IUPAC NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[1-[3-(1H-indol-3-yl)prop-2-enoyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2nnc(C(C)(C)C)s2)c(C2CCN(C(=O)C=Cc3c[nH]c4ccccc34)CC2)n1
InChIInChI=1S/C29H32N6O2S/c1-18-9-11-22(26(37)32-28-34-33-27(38-28)29(2,3)4)25(31-18)19-13-15-35(16-14-19)24(36)12-10-20-17-30-23-8-6-5-7-21(20)23/h5-12,17,19,30H,13-16H2,1-4H3,(H,32,34,37)
InChIKeyPKFQNSUZFXUXJW-UHFFFAOYSA-N
XLogP5.69
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.68
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[1-[3-(1H-indol-3-yl)prop-2-enoyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[1-[3-(1H-indol-3-yl)prop-2-enoyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide (CID 3702689) is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[1-[3-(1H-indol-3-yl)prop-2-enoyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[1-[3-(1H-indol-3-yl)prop-2-enoyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[1-[3-(1H-indol-3-yl)prop-2-enoyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide is Cc1ccc(C(=O)Nc2nnc(C(C)(C)C)s2)c(C2CCN(C(=O)C=Cc3c[nH]c4ccccc34)CC2)n1.
What is the InChIKey of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[1-[3-(1H-indol-3-yl)prop-2-enoyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide?
The InChIKey is PKFQNSUZFXUXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O2S/c1-18-9-11-22(26(37)32-28-34-33-27(38-28)29(2,3)4)25(31-18)19-13-15-35(16-14-19)24(36)12-10-20-17-30-23-8-6-5-7-21(20)23/h5-12,17,19,30H,13-16H2,1-4H3,(H,32,34,37).
What are the key properties of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[1-[3-(1H-indol-3-yl)prop-2-enoyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide?
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[1-[3-(1H-indol-3-yl)prop-2-enoyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 528.68 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[1-[3-(1H-indol-3-yl)prop-2-enoyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 3702689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).