(5-chlorothiophen-2-yl) N-[3-(1H-imidazol-5-yl)-1-[3-methyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-1-oxopropan-2-yl]carbamate

C24H29ClN6O3S — CID 90773610

IUPAC(5-chlorothiophen-2-yl) N-[3-(1H-imidazol-5-yl)-1-[3-methyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-1-oxopropan-2-yl]carbamate
SMILESCc1cc(NC(=O)C(Cc2cnc[nH]2)NC(=O)Oc2ccc(Cl)s2)ccc1N1CCCN(C)CC1
InChIInChI=1S/C24H29ClN6O3S/c1-16-12-17(4-5-20(16)31-9-3-8-30(2)10-11-31)28-23(32)19(13-18-14-26-15-27-18)29-24(33)34-22-7-6-21(25)35-22/h4-7,12,14-15,19H,3,8-11,13H2,1-2H3,(H,26,27)(H,28,32)(H,29,33)
InChIKeyZJXPWGWRKJBCBM-UHFFFAOYSA-N
MW517.06 g/mol
LogP3.91
Rot. Bonds7

About (5-chlorothiophen-2-yl) N-[3-(1H-imidazol-5-yl)-1-[3-methyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-1-oxopropan-2-yl]carbamate

(5-chlorothiophen-2-yl) N-[3-(1H-imidazol-5-yl)-1-[3-methyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 90773610) has the molecular formula C24H29ClN6O3S and a molecular weight of 517.06 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl) N-[3-(1H-imidazol-5-yl)-1-[3-methyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl) N-[3-(1H-imidazol-5-yl)-1-[3-methyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-1-oxopropan-2-yl]carbamate
PubChem CID90773610
Molecular FormulaC24H29ClN6O3S
Molecular Weight517.06 g/mol
Exact Mass516.17
IUPAC Name(5-chlorothiophen-2-yl) N-[3-(1H-imidazol-5-yl)-1-[3-methyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-1-oxopropan-2-yl]carbamate
SMILESCc1cc(NC(=O)C(Cc2cnc[nH]2)NC(=O)Oc2ccc(Cl)s2)ccc1N1CCCN(C)CC1
InChIInChI=1S/C24H29ClN6O3S/c1-16-12-17(4-5-20(16)31-9-3-8-30(2)10-11-31)28-23(32)19(13-18-14-26-15-27-18)29-24(33)34-22-7-6-21(25)35-22/h4-7,12,14-15,19H,3,8-11,13H2,1-2H3,(H,26,27)(H,28,32)(H,29,33)
InChIKeyZJXPWGWRKJBCBM-UHFFFAOYSA-N
XLogP3.91
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.06
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl) N-[3-(1H-imidazol-5-yl)-1-[3-methyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of (5-chlorothiophen-2-yl) N-[3-(1H-imidazol-5-yl)-1-[3-methyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-1-oxopropan-2-yl]carbamate (CID 90773610) is (5-chlorothiophen-2-yl) N-[3-(1H-imidazol-5-yl)-1-[3-methyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for (5-chlorothiophen-2-yl) N-[3-(1H-imidazol-5-yl)-1-[3-methyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for (5-chlorothiophen-2-yl) N-[3-(1H-imidazol-5-yl)-1-[3-methyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-1-oxopropan-2-yl]carbamate is Cc1cc(NC(=O)C(Cc2cnc[nH]2)NC(=O)Oc2ccc(Cl)s2)ccc1N1CCCN(C)CC1.
What is the InChIKey of (5-chlorothiophen-2-yl) N-[3-(1H-imidazol-5-yl)-1-[3-methyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-1-oxopropan-2-yl]carbamate?
The InChIKey is ZJXPWGWRKJBCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O3S/c1-16-12-17(4-5-20(16)31-9-3-8-30(2)10-11-31)28-23(32)19(13-18-14-26-15-27-18)29-24(33)34-22-7-6-21(25)35-22/h4-7,12,14-15,19H,3,8-11,13H2,1-2H3,(H,26,27)(H,28,32)(H,29,33).
What are the key properties of (5-chlorothiophen-2-yl) N-[3-(1H-imidazol-5-yl)-1-[3-methyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-1-oxopropan-2-yl]carbamate?
(5-chlorothiophen-2-yl) N-[3-(1H-imidazol-5-yl)-1-[3-methyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 517.06 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl) N-[3-(1H-imidazol-5-yl)-1-[3-methyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 90773610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).