N-(5-amino-1,3,4-thiadiazol-2-yl)-2-[3-[(5-chloro-2-pyridinyl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide

C20H27ClN6OS — CID 177337494

IUPACN-(5-amino-1,3,4-thiadiazol-2-yl)-2-[3-[(5-chloro-2-pyridinyl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide
SMILESNc1nnc(NC(=O)CC2CCC3(CC2)CCN(Cc2ccc(Cl)cn2)CC3)s1
InChIInChI=1S/C20H27ClN6OS/c21-15-1-2-16(23-12-15)13-27-9-7-20(8-10-27)5-3-14(4-6-20)11-17(28)24-19-26-25-18(22)29-19/h1-2,12,14H,3-11,13H2,(H2,22,25)(H,24,26,28)
InChIKeyLGLCQKRMLUOAKB-UHFFFAOYSA-N
MW435.00 g/mol
LogP3.97
Rot. Bonds5

About N-(5-amino-1,3,4-thiadiazol-2-yl)-2-[3-[(5-chloro-2-pyridinyl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide

N-(5-amino-1,3,4-thiadiazol-2-yl)-2-[3-[(5-chloro-2-pyridinyl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide (PubChem CID 177337494) has the molecular formula C20H27ClN6OS and a molecular weight of 435.00 g/mol. Its IUPAC name is N-(5-amino-1,3,4-thiadiazol-2-yl)-2-[3-[(5-chloro-2-pyridinyl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide.

Molecular Properties

Compound NameN-(5-amino-1,3,4-thiadiazol-2-yl)-2-[3-[(5-chloro-2-pyridinyl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide
PubChem CID177337494
Molecular FormulaC20H27ClN6OS
Molecular Weight435.00 g/mol
Exact Mass434.17
IUPAC NameN-(5-amino-1,3,4-thiadiazol-2-yl)-2-[3-[(5-chloro-2-pyridinyl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide
SMILESNc1nnc(NC(=O)CC2CCC3(CC2)CCN(Cc2ccc(Cl)cn2)CC3)s1
InChIInChI=1S/C20H27ClN6OS/c21-15-1-2-16(23-12-15)13-27-9-7-20(8-10-27)5-3-14(4-6-20)11-17(28)24-19-26-25-18(22)29-19/h1-2,12,14H,3-11,13H2,(H2,22,25)(H,24,26,28)
InChIKeyLGLCQKRMLUOAKB-UHFFFAOYSA-N
XLogP3.97
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.00
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-amino-1,3,4-thiadiazol-2-yl)-2-[3-[(5-chloro-2-pyridinyl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide?
The IUPAC name of N-(5-amino-1,3,4-thiadiazol-2-yl)-2-[3-[(5-chloro-2-pyridinyl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide (CID 177337494) is N-(5-amino-1,3,4-thiadiazol-2-yl)-2-[3-[(5-chloro-2-pyridinyl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide.
What is the SMILES notation for N-(5-amino-1,3,4-thiadiazol-2-yl)-2-[3-[(5-chloro-2-pyridinyl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide?
The canonical SMILES for N-(5-amino-1,3,4-thiadiazol-2-yl)-2-[3-[(5-chloro-2-pyridinyl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide is Nc1nnc(NC(=O)CC2CCC3(CC2)CCN(Cc2ccc(Cl)cn2)CC3)s1.
What is the InChIKey of N-(5-amino-1,3,4-thiadiazol-2-yl)-2-[3-[(5-chloro-2-pyridinyl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide?
The InChIKey is LGLCQKRMLUOAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN6OS/c21-15-1-2-16(23-12-15)13-27-9-7-20(8-10-27)5-3-14(4-6-20)11-17(28)24-19-26-25-18(22)29-19/h1-2,12,14H,3-11,13H2,(H2,22,25)(H,24,26,28).
What are the key properties of N-(5-amino-1,3,4-thiadiazol-2-yl)-2-[3-[(5-chloro-2-pyridinyl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide?
N-(5-amino-1,3,4-thiadiazol-2-yl)-2-[3-[(5-chloro-2-pyridinyl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide has a molecular weight of 435.00 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-1,3,4-thiadiazol-2-yl)-2-[3-[(5-chloro-2-pyridinyl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide is sourced from PubChem (CID 177337494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).