N-[(cyclopentylamino)methoxymethyl]-5-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-amine

C19H32N8OS — CID 91185066

IUPACN-[(cyclopentylamino)methoxymethyl]-5-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-amine
SMILESCCn1cc(CN2CCN(c3nnc(NCOCNC4CCCC4)s3)CC2)cn1
InChIInChI=1S/C19H32N8OS/c1-2-27-13-16(11-22-27)12-25-7-9-26(10-8-25)19-24-23-18(29-19)21-15-28-14-20-17-5-3-4-6-17/h11,13,17,20H,2-10,12,14-15H2,1H3,(H,21,23)
InChIKeyPUEGFJZNHORZCE-UHFFFAOYSA-N
MW420.59 g/mol
LogP1.95
Rot. Bonds10

About N-[(cyclopentylamino)methoxymethyl]-5-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-amine

N-[(cyclopentylamino)methoxymethyl]-5-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-amine (PubChem CID 91185066) has the molecular formula C19H32N8OS and a molecular weight of 420.59 g/mol. Its IUPAC name is N-[(cyclopentylamino)methoxymethyl]-5-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(cyclopentylamino)methoxymethyl]-5-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-amine
PubChem CID91185066
Molecular FormulaC19H32N8OS
Molecular Weight420.59 g/mol
Exact Mass420.24
IUPAC NameN-[(cyclopentylamino)methoxymethyl]-5-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-amine
SMILESCCn1cc(CN2CCN(c3nnc(NCOCNC4CCCC4)s3)CC2)cn1
InChIInChI=1S/C19H32N8OS/c1-2-27-13-16(11-22-27)12-25-7-9-26(10-8-25)19-24-23-18(29-19)21-15-28-14-20-17-5-3-4-6-17/h11,13,17,20H,2-10,12,14-15H2,1H3,(H,21,23)
InChIKeyPUEGFJZNHORZCE-UHFFFAOYSA-N
XLogP1.95
TPSA83.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(cyclopentylamino)methoxymethyl]-5-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(cyclopentylamino)methoxymethyl]-5-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-amine (CID 91185066) is N-[(cyclopentylamino)methoxymethyl]-5-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(cyclopentylamino)methoxymethyl]-5-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(cyclopentylamino)methoxymethyl]-5-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-amine is CCn1cc(CN2CCN(c3nnc(NCOCNC4CCCC4)s3)CC2)cn1.
What is the InChIKey of N-[(cyclopentylamino)methoxymethyl]-5-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-amine?
The InChIKey is PUEGFJZNHORZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N8OS/c1-2-27-13-16(11-22-27)12-25-7-9-26(10-8-25)19-24-23-18(29-19)21-15-28-14-20-17-5-3-4-6-17/h11,13,17,20H,2-10,12,14-15H2,1H3,(H,21,23).
What are the key properties of N-[(cyclopentylamino)methoxymethyl]-5-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-amine?
N-[(cyclopentylamino)methoxymethyl]-5-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-amine has a molecular weight of 420.59 g/mol, XLogP of 1.95, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(cyclopentylamino)methoxymethyl]-5-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 91185066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).