1-[5-[[[1-[3-chloro-5-(cyclopropylmethoxy)phenyl]cyclopropyl]amino]-sulfanylamino]pentyl]imidazolidine-2,4-dione

C21H29ClN4O3S — CID 142360899

IUPAC1-[5-[[[1-[3-chloro-5-(cyclopropylmethoxy)phenyl]cyclopropyl]amino]-sulfanylamino]pentyl]imidazolidine-2,4-dione
SMILESO=C1CN(CCCCCN(S)NC2(c3cc(Cl)cc(OCC4CC4)c3)CC2)C(=O)N1
InChIInChI=1S/C21H29ClN4O3S/c22-17-10-16(11-18(12-17)29-14-15-4-5-15)21(6-7-21)24-26(30)9-3-1-2-8-25-13-19(27)23-20(25)28/h10-12,15,24,30H,1-9,13-14H2,(H,23,27,28)
InChIKeyOZAOONGEWDYKID-UHFFFAOYSA-N
MW453.01 g/mol
LogP3.49
Rot. Bonds12

About 1-[5-[[[1-[3-chloro-5-(cyclopropylmethoxy)phenyl]cyclopropyl]amino]-sulfanylamino]pentyl]imidazolidine-2,4-dione

1-[5-[[[1-[3-chloro-5-(cyclopropylmethoxy)phenyl]cyclopropyl]amino]-sulfanylamino]pentyl]imidazolidine-2,4-dione (PubChem CID 142360899) has the molecular formula C21H29ClN4O3S and a molecular weight of 453.01 g/mol. Its IUPAC name is 1-[5-[[[1-[3-chloro-5-(cyclopropylmethoxy)phenyl]cyclopropyl]amino]-sulfanylamino]pentyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[5-[[[1-[3-chloro-5-(cyclopropylmethoxy)phenyl]cyclopropyl]amino]-sulfanylamino]pentyl]imidazolidine-2,4-dione
PubChem CID142360899
Molecular FormulaC21H29ClN4O3S
Molecular Weight453.01 g/mol
Exact Mass452.16
IUPAC Name1-[5-[[[1-[3-chloro-5-(cyclopropylmethoxy)phenyl]cyclopropyl]amino]-sulfanylamino]pentyl]imidazolidine-2,4-dione
SMILESO=C1CN(CCCCCN(S)NC2(c3cc(Cl)cc(OCC4CC4)c3)CC2)C(=O)N1
InChIInChI=1S/C21H29ClN4O3S/c22-17-10-16(11-18(12-17)29-14-15-4-5-15)21(6-7-21)24-26(30)9-3-1-2-8-25-13-19(27)23-20(25)28/h10-12,15,24,30H,1-9,13-14H2,(H,23,27,28)
InChIKeyOZAOONGEWDYKID-UHFFFAOYSA-N
XLogP3.49
TPSA73.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.01
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[[1-[3-chloro-5-(cyclopropylmethoxy)phenyl]cyclopropyl]amino]-sulfanylamino]pentyl]imidazolidine-2,4-dione?
The IUPAC name of 1-[5-[[[1-[3-chloro-5-(cyclopropylmethoxy)phenyl]cyclopropyl]amino]-sulfanylamino]pentyl]imidazolidine-2,4-dione (CID 142360899) is 1-[5-[[[1-[3-chloro-5-(cyclopropylmethoxy)phenyl]cyclopropyl]amino]-sulfanylamino]pentyl]imidazolidine-2,4-dione.
What is the SMILES notation for 1-[5-[[[1-[3-chloro-5-(cyclopropylmethoxy)phenyl]cyclopropyl]amino]-sulfanylamino]pentyl]imidazolidine-2,4-dione?
The canonical SMILES for 1-[5-[[[1-[3-chloro-5-(cyclopropylmethoxy)phenyl]cyclopropyl]amino]-sulfanylamino]pentyl]imidazolidine-2,4-dione is O=C1CN(CCCCCN(S)NC2(c3cc(Cl)cc(OCC4CC4)c3)CC2)C(=O)N1.
What is the InChIKey of 1-[5-[[[1-[3-chloro-5-(cyclopropylmethoxy)phenyl]cyclopropyl]amino]-sulfanylamino]pentyl]imidazolidine-2,4-dione?
The InChIKey is OZAOONGEWDYKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O3S/c22-17-10-16(11-18(12-17)29-14-15-4-5-15)21(6-7-21)24-26(30)9-3-1-2-8-25-13-19(27)23-20(25)28/h10-12,15,24,30H,1-9,13-14H2,(H,23,27,28).
What are the key properties of 1-[5-[[[1-[3-chloro-5-(cyclopropylmethoxy)phenyl]cyclopropyl]amino]-sulfanylamino]pentyl]imidazolidine-2,4-dione?
1-[5-[[[1-[3-chloro-5-(cyclopropylmethoxy)phenyl]cyclopropyl]amino]-sulfanylamino]pentyl]imidazolidine-2,4-dione has a molecular weight of 453.01 g/mol, XLogP of 3.49, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[[1-[3-chloro-5-(cyclopropylmethoxy)phenyl]cyclopropyl]amino]-sulfanylamino]pentyl]imidazolidine-2,4-dione is sourced from PubChem (CID 142360899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).